Compound 601
Identifiers
- Canonical SMILES:
CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(CC2=C(CCC(C)(C)C2)c2ccc(Cl)cc2)CC1
- IUPAC name:
N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
- InChi:
InChI=1S/C45H53ClN8O4S2/c1-45(2)20-18-39(32-10-12-34(46)13-11-32)33(28-45)29-52-22-24-53(25-23-52)36-14-16-40-42(26-36)47-31-48-44(40)50-60(57,58)38-15-17-41(43(27-38)54(55)56)49-35(19-21-51(3)4)30-59-37-8-6-5-7-9-37/h5-17,26-27,31,35,49H,18-25,28-30H2,1-4H3,(H,47,48,50)/t35-/m1/s1
- InChiKey:
JSFKNCWQOKKNFV-PGUFJCEWSA-N
External links
51354902 |
CHEMBL1689143 |
26391781 |
External search
Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
1 | 0 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
BCL2-Like / BAX | 8.52 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 868.33 g/mol | |||
HBA | 12 | |||
HBD | 2 | |||
HBA + HBD | 14 | |||
AlogP | 8.10 | |||
TPSA | 139.52 | |||
RB | 15 |
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources | Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|---|
1 | 1 | 0 | 0 | 0 |
Pharmacological data
Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
---|---|---|---|---|---|---|---|---|
WO2008061208 | 5 | B2CL1 Q07817 |
|
Biochemical assay | alphascreen | pIC50 (half maximal inhibitory concentration, -log10) | 8.52 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.5923 | Navitoclax | DB12340 | |
0.5577 | Venetoclax | DB11581 | |
0.3873 | AV-412 | DB06021 | |
0.3760 | 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide | DB08341 | |
0.3716 | Relcovaptan | DB13929 | |
0.3705 | Ziresovir | DB15145 | |
0.3682 | Sulfacytine | DB01298 | |
0.3658 | Presatovir | DB12165 | |
0.3607 | 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID | DB07323 | |
0.3600 | BMS-955176 | DB15193 | |
0.3577 | Cenisertib | DB06347 | |
0.3559 | Tianeptine | DB09289 | |
0.3556 | 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide | DB07056 | |
0.3523 | 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE | DB07787 | |
0.3512 | Sulfaisodimidine | DB13283 |