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name Structure Reference Source Properties Activities Metabolism

benzamidine

AlkaPlorer ID: AK000689

Synonym: None

IUPAC Name: benzenecarboximidamide

Structure

SMILES: N=C(N)C1=CC=CC=C1

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InChI: InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)

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InChIKey: PXXJHWLDUBFPOL-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 120.15499999999996

TPSA？: 49.870000000000005

MolLogP？: 0.9706700000000004

Number of H-Donors: 2

Number of H-Acceptors: 1

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Coagulation factor X Ki 160000.0 nM 10.1021/jm981068g
Bos taurus Thrombin Ki 890000.0 nM 10.1021/jm981068g
Bos taurus Trypsin I Ki 31.0 nM 10.1021/jm00049a008
Bos taurus Trypsin I Ki 31.0 nM 10.1021/jm000934y
Bos taurus Trypsin I Ki 18400.0 nM 10.1021/jm0200299
Bos taurus Trypsin I Ki 20000.0 nM 10.1021/jm010944e
Bos taurus Trypsin I Ki 32000.0 nM 10.1016/j.bmc.2020.115612
Bos taurus Trypsin I Ki 35000.0 nM 10.1016/S0960-894X(97)00210-2
Bos taurus Trypsin I Ki 39000.0 nM 10.1021/jm981068g
Bos taurus Trypsin II Log Kd -1.83 None 10.1021/jm0105833
Homo sapiens Aldehyde oxidase Kii 1620.0 uM 10.1021/acs.jmedchem.1c01125
Homo sapiens Aldehyde oxidase Kis 1240.0 uM 10.1021/acs.jmedchem.1c01125
Homo sapiens Cerebroside-sulfatase Potency 952.8 nM None
Homo sapiens Coagulation factor VII/tissue factor Ki 240000.0 nM 10.1021/jm501982k
Homo sapiens Coagulation factor X Ki 200.0 nM 10.1021/jm010944e
Homo sapiens Coagulation factor X Ki 410.0 nM 10.1016/s0960-894x(98)00333-3
Homo sapiens Cytochrome P450 1A2 AC50 nan None None
Homo sapiens Cytochrome P450 2C19 AC50 nan None None
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2D6 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens Flap endonuclease 1 Potency 8436.8 nM None
Homo sapiens Geminin Potency 251.2 nM None
Homo sapiens Geminin Potency 7307.8 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 1062.1 nM None
Homo sapiens Matriptase Ki 400000.0 nM 10.1021/ml400213v
Homo sapiens Parathyroid hormone receptor Potency 50118.7 nM None
Homo sapiens Plasminogen Ki 350000.0 nM 10.1016/S0960-894X(97)00210-2
Homo sapiens Pyruvate kinase isozymes M1/M2 Potency 63.1 nM None
Homo sapiens Thrombin Inhibition nan % 10.1021/acs.jmedchem.0c01809
Homo sapiens Thrombin Kd 355000.0 nM 10.1021/acs.jmedchem.5b00812
Homo sapiens Thrombin Kd 355000.0 nM 10.1039/C5MD00542F
Homo sapiens Thrombin Kd 455000.0 nM 10.1021/acs.jmedchem.5b00812
Homo sapiens Thrombin Ki 300.0 nM 10.1021/jm00049a008
Homo sapiens Thrombin Ki 300.0 nM 10.1021/jm000934y
Homo sapiens Thrombin Ki 1240.0 nM 10.1021/jm0200299
Homo sapiens Thrombin Ki 220000.0 nM 10.1016/S0960-894X(97)00210-2
Homo sapiens Thrombin Ki 258000.0 nM 10.1021/acs.jmedchem.5b00812
Homo sapiens Thrombin & trypsin Selectivity 0.1 None 10.1021/jm00049a008
Homo sapiens Tissue-type plasminogen activator Ki 910000.0 nM 10.1021/jm981068g
Homo sapiens Trypsin Inhibition nan % 10.1021/acs.jmedchem.0c01809
Homo sapiens Trypsin K 2.9 10'7/s/microM 10.1039/C6MD00581K
Homo sapiens Trypsin I Log Kd -4.74 None 10.1021/jm0105833
Homo sapiens Urokinase-type plasminogen activator Ki 180000.0 nM 10.1021/jm981068g
Sus scrofa Acrosin Ki 4000.0 nM 10.1021/jm00209a008
Sus scrofa Sus scrofa AUC 11863.4 ng.hr.mL-1 10.1021/jm701259d
Sus scrofa Sus scrofa CL 30.0 mL.min-1.kg-1 10.1021/jm701259d
Sus scrofa Sus scrofa Cmax 13700.0 nM 10.1021/jm701259d
Sus scrofa Sus scrofa Cp 13.7 uM 10.1021/jm701259d
Sus scrofa Sus scrofa F 91.0 % 10.1021/jm701259d
Sus scrofa Sus scrofa MRT 6.157 hr 10.1021/jm701259d
Sus scrofa Sus scrofa T1/2 3.7 hr 10.1021/jm701259d
Sus scrofa Sus scrofa Tmax 2.0 hr 10.1021/jm701259d
Sus scrofa Sus scrofa Vd 7.91 L.kg-1 10.1021/jm701259d
None Unchecked Ki 22000.0 nM 10.1021/acs.jmedchem.0c00242
None Unchecked Ki 35000.0 nM 10.1016/j.bmc.2020.115612
None Unchecked Ki 349000.0 nM 10.1016/j.bmcl.2004.07.054
None Unchecked Potency 35481.3 nM None
None Unchecked Selectivity ratio 10.0 None 10.1021/jm00209a008
None Unchecked Selectivity ratio 100.0 None 10.1021/jm00209a008

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT015829 N/C(=N/O)c1ccccc1>>N=C(N)c1ccccc1 enzymemap_24281
AKRT015830 N/C(=N\O)c1ccccc1>>N=C(N)c1ccccc1 enzymemap_24281
AKRT016299 N=C(NO)c1ccccc1>>N=C(N)c1ccccc1 enzymemap_24281
AKRT016767 NC(=NO)c1ccccc1>>N=C(N)c1ccccc1 MNXR195215