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name Structure Reference Source Properties Activities Metabolism

None

AlkaPlorer ID: AK323120

Synonym: None

IUPAC Name: (4S)-4-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

Structure

SMILES: C[C@@]1(C2=CC(C3=CN=CN=C3)=C(F)C=C2F)CCSC(=N)N1

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InChI: InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1

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InChIKey: MJQMRGWYPNIERM-HNNXBMFYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Aspergillus terreus Aspergillus Aspergillaceae Eurotiales Eurotiomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 320.36799999999994

TPSA？: 61.66

MolLogP？: 3.2982700000000014

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Canis lupus familiaris Canis familiaris Activity 70.0 % 10.1021/jm3015926
Canis lupus familiaris Canis familiaris Inhibition 43.0 % 10.1021/jm301659n
Canis lupus familiaris Canis familiaris Inhibition 70.0 % 10.1021/jm301659n
Canis lupus familiaris Canis familiaris Inhibition 85.0 % 10.1021/jm301659n
Canis lupus familiaris Canis familiaris T1/2 6.8 hr 10.1021/jm301659n
Canis lupus familiaris Plasma Cp 1.92 ug ml-1 10.1021/jm301659n
Homo sapiens Beta-secretase 1 EC50 300.0 nM 10.1016/j.bmcl.2014.03.025
Homo sapiens Beta-secretase 1 IC50 173.0 nM 10.1016/j.bmc.2018.08.019
Homo sapiens Beta-secretase 1 IC50 239.0 nM 10.1016/j.bmc.2019.115194
Homo sapiens Beta-secretase 1 IC50 239.0 nM 10.1021/acs.jmedchem.1c00489
Homo sapiens Beta-secretase 1 IC50 239.0 nM 10.1021/acs.jmedchem.8b00246
Homo sapiens Beta-secretase 1 IC50 240.0 nM 10.1016/j.bmcl.2014.03.025
Homo sapiens Beta-secretase 1 IC50 240.0 nM 10.1021/acs.jmedchem.7b00393
Homo sapiens Beta-secretase 1 IC50 240.0 nM 10.1021/acsmedchemlett.5b00432
Homo sapiens Beta-secretase 1 IC50 260.0 nM 10.1016/j.ejmech.2020.112860
Homo sapiens Beta-secretase 1 IC50 269.3 nM 10.1016/j.bmcl.2019.126772
Homo sapiens Beta-secretase 1 IC50 270.0 nM 10.1016/j.bmcl.2016.10.055
Homo sapiens Beta-secretase 1 IC50 270.0 nM 10.1016/j.bmcl.2018.12.049
Homo sapiens Beta-secretase 1 IC50 270.0 nM 10.1021/acsmedchemlett.5b00432
Homo sapiens Beta-secretase 1 IC50 300.0 nM 10.1021/acs.jmedchem.7b00393
Homo sapiens Beta-secretase 1 IC50 571.0 nM 10.1021/acsmedchemlett.2c00427
Homo sapiens Beta-secretase 1 IC50 620.0 nM 10.1021/acs.jnatprod.7b01050
Homo sapiens Beta-secretase 1 INH 0.24 uM 10.1021/jm301659n
Homo sapiens Beta-secretase 1 INH 0.3 uM 10.1021/jm301659n
Homo sapiens Beta-secretase 1 Inhibition 38.6 % 10.1021/acs.jnatprod.7b00889
Homo sapiens Beta-secretase 1 Inhibition 94.22 % 10.1016/j.bmcl.2019.126772
Homo sapiens Beta-secretase 1 Inhibition 100.0 % 10.1016/j.bmc.2018.08.019
Homo sapiens Beta secretase 2 IC50 288.0 nM 10.1016/j.bmc.2019.115194
Homo sapiens Beta secretase 2 IC50 2880.0 nM 10.1021/acs.jmedchem.8b00246
Homo sapiens Beta secretase 2 INH 2.8 uM 10.1021/jm301659n
Homo sapiens Cathepsin D IC50 15000.0 nM 10.1021/acs.jmedchem.1c00489
Homo sapiens Cathepsin D IC50 15700.0 nM 10.1016/j.bmc.2019.115194
Homo sapiens Cathepsin D IC50 15700.0 nM 10.1021/acs.jmedchem.8b00246
Homo sapiens Cathepsin D INH 15.7 uM 10.1021/jm301659n
Homo sapiens Histone deacetylase 6 Inhibition -2.1 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 23.1 % 10.6019/CHEMBL4808148
Homo sapiens Homo sapiens Inhibition 64.0 % 10.1021/jm301659n
Homo sapiens Homo sapiens Inhibition 80.0 % 10.1021/jm301659n
Homo sapiens P-glycoprotein 1 Ratio 1.4 None 10.1021/acsmedchemlett.2c00427
Homo sapiens P-glycoprotein 1 Ratio 2.2 None 10.1021/acs.jmedchem.1c00489
Homo sapiens Renin INH 39.0 uM 10.1021/jm301659n
Mus musculus Beta-secretase 1 IC50 126.0 nM 10.1021/acs.jmedchem.1c00489
Mus musculus Brain Drug uptake 1.46 ug/g 10.1021/jm301659n
Mus musculus Brain Drug uptake 3.35 ug/g 10.1021/jm301659n
Mus musculus Brain Drug uptake 12.12 ug/g 10.1021/jm301659n
Rattus norvegicus Rattus norvegicus Activity nan None 10.1021/jm501833t
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition -1.918 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 11.96 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -4.35 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.31 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.13 % 10.6019/CHEMBL4495565
None ADMET Papp 33.0 10^-6 cm/s 10.1021/acsmedchemlett.2c00427
None ADMET permeability 60.0 10^-6 cm/s 10.1021/acs.jmedchem.1c00489
None ADMET PPB 32.88 % 10.6019/CHEMBL3301361
None ADMET PPB 37.06 % 10.6019/CHEMBL3301361
None ADMET PPB 54.02 % 10.6019/CHEMBL3301361
None ADMET Rmax 3364.0 None 10.1021/acs.jmedchem.1c00489
None NON-PROTEIN TARGET Potency 21117.7 nM None
None No relevant target LogD7.4 0.8 None 10.6019/CHEMBL3301361
None No relevant target LogP 2.9 None 10.1021/acs.jmedchem.1c00489
None No relevant target pKa 8.8 None 10.1021/acs.jmedchem.1c00489
None Unchecked INH 32.6 uM 10.1021/jm301659n
None Unchecked Ratio IC50 63.0 None 10.1021/acs.jmedchem.1c00489
None Unchecked Ratio IC50 65.0 None 10.1021/acs.jmedchem.7b00393
None Unchecked Selectivity ratio 10.0 None 10.1021/jm301659n
None Unchecked Selectivity ratio 100.0 None 10.1021/jm301659n

Metabolism Information