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name Structure Reference Source Properties Activities Metabolism

3-amino-5-(azepan-1-yl)-N-carbamimidoyl-6-chloropyrazine-2-carboxamide

AlkaPlorer ID: AK106933

Synonym: None

IUPAC Name: 3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide

Structure

SMILES: N=C(N)N=C(O)C1=NC(Cl)=C(N2CCCCCC2)N=C1N

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InChI: InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)

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InChIKey: RQQJJXVETXFINY-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 311.777

TPSA？: 137.5

MolLogP？: 1.2906700000000002

Number of H-Donors: 4

Number of H-Acceptors: 5

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Equus caballus Ferritin light chain Potency 25118.9 nM None
Escherichia coli K-12 Beta-lactamase AmpC Potency 112201.8 nM None
Escherichia coli K-12 Endonuclease 4 Potency 11220.2 nM None
Homo sapiens Adenosine A2a receptor Activity 30.0 % 10.1021/acs.jmedchem.6b00142
Homo sapiens Adenosine A2a receptor FC 2.2 None 10.1021/acs.jmedchem.6b00142
Homo sapiens Adenosine A2a receptor IC50 5100.0 nM 10.1021/acs.jmedchem.6b00142
Homo sapiens Adenosine A2a receptor Inhibition nan % 10.1021/acs.jmedchem.8b00838
Homo sapiens Adenosine A2a receptor TIME 0.4667 hr 10.1021/acs.jmedchem.6b00142
Homo sapiens Adenosine A2 receptor Activity 1.8 % 10.1021/acs.jmedchem.6b00142
Homo sapiens Adenosine A2 receptor FC 1.9 None 10.1021/acs.jmedchem.6b00142
Homo sapiens Adenosine A2 receptor IC50 270.0 nM 10.1021/acs.jmedchem.6b00142
Homo sapiens Adenosine A2 receptor TIME 0.02333 hr 10.1021/acs.jmedchem.6b00142
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 39810.7 nM None
Homo sapiens Amiloride-sensitive cation channel 3 Inhibition 51.0 % 10.1016/j.bmcl.2009.03.029
Homo sapiens Amiloride-sensitive cation channel 3 Inhibition nan % 10.1016/j.bmcl.2009.03.029
Homo sapiens Amiloride-sensitive sodium channel alpha-subunit Inhibition nan % 10.1021/acs.jmedchem.8b00838
Homo sapiens Amiloride-sensitive sodium channel subunit beta Inhibition nan % 10.1021/acs.jmedchem.8b00838
Homo sapiens Amiloride-sensitive sodium channel subunit gamma Inhibition nan % 10.1021/acs.jmedchem.8b00838
Homo sapiens Arachidonate 15-lipoxygenase, type II Potency 15848.9 nM None
Homo sapiens Ataxin-2 Potency 39810.7 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 2511.9 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 16353.5 nM None
Homo sapiens Bromodomain adjacent to zinc finger domain protein 2B Potency 50118.7 nM None
Homo sapiens Cellular tumor antigen p53 Potency 12589.3 nM None
Homo sapiens Cerebroside-sulfatase Potency 5.4 nM None
Homo sapiens Chromobox protein homolog 1 Potency 44668.4 nM None
Homo sapiens Coagulation factor X IC50 50000.0 nM 10.1021/acs.jmedchem.8b00838
Homo sapiens Coagulation factor XI IC50 50000.0 nM 10.1021/acs.jmedchem.8b00838
Homo sapiens Cytochrome P450 1A2 AC50 1000.0 nM None
Homo sapiens Cytochrome P450 2C19 AC50 5011.87 nM None
Homo sapiens Cytochrome P450 2C19 Potency 5011.9 nM None
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2D6 AC50 39810.72 nM None
Homo sapiens Cytochrome P450 2D6 Potency 39810.7 nM None
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 25.1 nM None
Homo sapiens Dopamine D1 receptor Potency 31622.8 nM None
Homo sapiens Flap endonuclease 1 Potency 70794.6 nM None
Homo sapiens Geminin Potency 20596.2 nM None
Homo sapiens HEK293 IC50 2800.0 nM 10.1021/acs.jmedchem.8b00838
Homo sapiens HEK293 Potency 5802.4 nM None
Homo sapiens HEK293 Potency 11220.2 nM None
Homo sapiens HepG2 IC50 20200.0 nM 10.1021/acs.jmedchem.8b00838
Homo sapiens HERG IC50 3300.0 nM 10.1016/j.bmc.2021.116116
Homo sapiens HERG Potency 8912.5 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 5623.4 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 39810.7 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 50118.7 nM None
Homo sapiens HT-1080 IC50 6600.0 nM 10.1021/acs.jmedchem.8b00838
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Potency 14125.4 nM None
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Potency 29092.9 nM None
Homo sapiens Lysine-specific demethylase 4A Potency 50118.7 nM None
Homo sapiens MDA-MB-231 IC50 27300.0 nM 10.1021/acs.jmedchem.8b00838
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 15848.9 nM None
Homo sapiens M-phase phosphoprotein 8 Potency 44668.4 nM None
Homo sapiens Muscleblind-like protein 1 Potency 12589.3 nM None
Homo sapiens Niemann-Pick C1 protein Potency 2818.4 nM None
Homo sapiens Peripheral myelin protein 22 Potency 95283.4 nM None
Homo sapiens Plasma kallikrein IC50 50000.0 nM 10.1021/acs.jmedchem.8b00838
Homo sapiens Plasminogen IC50 10000.0 nM 10.1021/acs.jmedchem.8b00838
Homo sapiens Prelamin-A/C Potency 4466.8 nM None
Homo sapiens Ras-related protein Rab-9A Potency 4466.8 nM None
Homo sapiens Regulator of G-protein signaling 4 Potency 1498.9 nM None
Homo sapiens SH-SY5Y Potency 39810.7 nM None
Homo sapiens Sodium channel protein type V alpha subunit IC50 30000.0 nM 10.1016/j.bmc.2021.116116
Homo sapiens Sodium/hydrogen exchanger 5 Ki 370.0 nM None
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 122.48 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 162.93 % 10.1124/mol.112.084152
Homo sapiens Sphingomyelin phosphodiesterase Potency 31622.8 nM None
Homo sapiens Thrombin IC50 10000.0 nM 10.1021/acs.jmedchem.8b00838
Homo sapiens Thrombopoietin Potency 25118.9 nM None
Homo sapiens Thyroid stimulating hormone receptor Potency 15848.9 nM None
Homo sapiens Tissue-type plasminogen activator IC50 10000.0 nM 10.1021/acs.jmedchem.8b00838
Homo sapiens Trypsin IC50 10000.0 nM 10.1021/acs.jmedchem.8b00838
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 6513.1 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 7079.5 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 18356.4 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 29092.9 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 31622.8 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 125.9 nM None
Homo sapiens Urokinase-type plasminogen activator IC50 2400.0 nM 10.1021/acs.jmedchem.8b00838
Homo sapiens Urokinase-type plasminogen activator Ki 1356.0 nM 10.1021/acs.jmedchem.8b00838
Homo sapiens Vanilloid receptor Potency 14125.4 nM None
Homo sapiens Vitamin K-dependent protein C IC50 50000.0 nM 10.1021/acs.jmedchem.8b00838
Leishmania mexicana Pyruvate kinase Potency 19952.6 nM None
Mus musculus Urokinase-type plasminogen activator Ki 9308.0 nM 10.1021/acs.jmedchem.8b00838
Photinus pyralis Luciferin 4-monooxygenase Potency 4256.2 nM None
Plasmodium falciparum Plasmodium falciparum IC50 3162.28 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 3981.07 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 7943.28 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 10000.0 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 12589.25 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum Potency 4653.5 nM None
Plasmodium falciparum Plasmodium falciparum Potency 9285.0 nM None
Plasmodium falciparum Plasmodium falciparum Potency 13115.4 nM None
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 17782.8 nM None
Rattus norvegicus Rattus norvegicus Activity 24.0 % 10.1021/acs.jmedchem.8b00838
Rattus norvegicus Rattus norvegicus Activity nan None 10.1021/acs.jmedchem.8b00838
Rattus norvegicus Rattus norvegicus Ratio 2.44 None 10.1021/acs.jmedchem.8b00838
Rattus norvegicus Rattus norvegicus Ratio 80.0 None 10.1021/acs.jmedchem.8b00838
Rattus norvegicus Sodium/hydrogen exchanger 1 Ki 13.0 nM None
Rattus norvegicus Sodium/hydrogen exchanger 3 Ki 2400.0 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 59727.9 nM None
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Trypanosoma brucei 6-phospho-1-fructokinase Potency 37933.0 nM None
None ADMET Activity 79.0 % 10.1016/j.bmc.2021.116116
None ADMET Activity 100.0 % 10.1016/j.bmc.2021.116116
None ADMET AUC 467.67 ng.hr.mL-1 10.1016/j.bmc.2021.116116
None ADMET AUC 498.85 ng.hr.mL-1 10.1016/j.bmc.2021.116116
None ADMET CL 0.2 mL.min-1.kg-1 10.1016/j.bmc.2021.116116
None ADMET CL 24.0 mL.min-1.g-1 10.1016/j.bmc.2021.116116
None ADMET CL 46.0 mL.min-1.kg-1 10.1016/j.bmc.2021.116116
None ADMET CL 46.2 mL.min-1.kg-1 10.1016/j.bmc.2021.116116
None ADMET CL 59.0 mL.min-1.kg-1 10.1016/j.bmc.2021.116116
None ADMET CL 74.0 mL.min-1.g-1 10.1016/j.bmc.2021.116116
None ADMET CL 83.5 mL.min-1.kg-1 10.1016/j.bmc.2021.116116
None ADMET CL 86.0 mL.min-1.kg-1 10.1016/j.bmc.2021.116116
None ADMET CL 726.0 mL.min-1.g-1 10.1016/j.bmc.2021.116116
None ADMET CL 2243.0 mL.min-1.g-1 10.1016/j.bmc.2021.116116
None ADMET Drug degradation 6.0 % 10.1016/j.bmc.2021.116116
None ADMET Drugexcretion 0.5 % 10.1016/j.bmc.2021.116116
None ADMET Drug metabolism nan None 10.1016/j.bmc.2021.116116
None ADMET F 4.5 % 10.1016/j.bmc.2021.116116
None ADMET Papp 15.0 10^-6 cm/s 10.1016/j.bmc.2021.116116
None ADMET Papp 56.0 10^-6 cm/s 10.1016/j.bmc.2021.116116
None ADMET PPB 97.0 % 10.1016/j.bmc.2021.116116
None ADMET Ratio 1.5 None 10.1016/j.bmc.2021.116116
None ADMET Ratio 1.8 None 10.1016/j.bmc.2021.116116
None ADMET Ratio 3.8 None 10.1016/j.bmc.2021.116116
None ADMET Stability nan % 10.1016/j.bmc.2021.116116
None ADMET T1/2 0.04 hr 10.1016/j.bmc.2021.116116
None ADMET T1/2 0.62 hr 10.1016/j.bmc.2021.116116
None ADMET T1/2 1.217 hr 10.1016/j.bmc.2021.116116
None ADMET T1/2 3.2 hr 10.1016/j.bmc.2021.116116
None ADMET Vdss 1.4 L.kg-1 10.1016/j.bmc.2021.116116
None ADMET Vdss 2.0 L.kg-1 10.1016/j.bmc.2021.116116
None ADMET Vdss 2.9 L.kg-1 10.1016/j.bmc.2021.116116
None ADMET Vdss 5.3 L.kg-1 10.1016/j.bmc.2021.116116
None NON-PROTEIN TARGET Potency 2818.4 nM None
None NON-PROTEIN TARGET Potency 4466.8 nM None
None NON-PROTEIN TARGET Potency 7943.3 nM None
None NON-PROTEIN TARGET Potency 8912.5 nM None
None NON-PROTEIN TARGET Potency 10000.0 nM None
None NON-PROTEIN TARGET Potency 12589.3 nM None
None No relevant target LogD 3.8 None 10.1016/j.bmc.2021.116116
None No relevant target LogD 3.8 None 10.1021/acs.jmedchem.8b00838
None No relevant target Solubility 50.0 ug.mL-1 10.1016/j.bmc.2021.116116
None No relevant target Solubility 100.0 ug.mL-1 10.1016/j.bmc.2021.116116
None Unchecked AbsAC40_uM 3.13 uM None
None Unchecked CC50 10500.0 nM None
None Unchecked EC50 1340.0 nM 10.1016/j.bmc.2020.115745
None Unchecked EC50 3910.0 nM 10.1016/j.bmc.2020.115745
None Unchecked IC50 8300.0 nM 10.1016/j.bmc.2021.116116
None Unchecked Inhibition nan % 10.1038/nchembio873
None Unchecked Ki 50000.0 nM 10.1021/acs.jmedchem.1c01423
None Unchecked Potency 891.3 nM None
None Unchecked Potency 7079.5 nM None
None Unchecked Potency 11220.2 nM None
None Unchecked Potency 14581.0 nM None
None Unchecked Potency 16353.5 nM None
None Unchecked Potency 17782.8 nM None
None Unchecked Potency 25118.9 nM None
None Unchecked Potency 28183.8 nM None
None Unchecked Ratio IC50 19.0 None 10.1021/acs.jmedchem.6b00142
None Unchecked Ratio IC50 20.0 None 10.1021/acs.jmedchem.8b00838
None Unchecked Ratio Ki 36.9 None 10.1021/acs.jmedchem.1c01423
None Unchecked Selectivity ratio 6.86 None 10.1021/acs.jmedchem.8b00838

Metabolism Information