Compound 687
Identifiers
- Canonical SMILES:
CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc(C)cc1
- IUPAC name:
N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide
- InChi:
InChI=1S/C36H42N6O7S3/c1-27-9-15-32(16-10-27)52(48,49)41-23-21-40(22-24-41)30-13-11-28(12-14-30)36(43)38-51(46,47)33-17-18-34(35(25-33)42(44)45)37-29(19-20-39(2)3)26-50-31-7-5-4-6-8-31/h4-18,25,29,37H,19-24,26H2,1-3H3,(H,38,43)/t29-/m1/s1
- InChiKey:
SVVXHOLCHCAPEW-GDLZYMKVSA-N
External links
16109088 |
CHEMBL439495 |
17266502 |
External search
Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
2 | 0 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
BCL2-Like / BAX | 8.40 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 766.23 g/mol | |||
HBA | 13 | |||
HBD | 2 | |||
HBA + HBD | 15 | |||
AlogP | 4.76 | |||
TPSA | 164.95 | |||
RB | 13 |
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 | 2 | 0 | 0 | 0 |
Pharmacological data
Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
---|---|---|---|---|---|---|---|---|
17256834 | 21 | BCL2 P10415 |
|
Biochemical assay | Fluorescence Polarization | pKi (inhibition constant, -log10) | 8.21 | |
17256834 | 21 | B2CL1 Q07817 |
|
Biochemical assay | Fluorescence Polarization | pKi (inhibition constant, -log10) | 8.40 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.5154 | Navitoclax | DB12340 | |
0.5028 | (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine | DB07049 | |
0.4478 | Sulfabenzamide | DB09355 | |
0.4388 | Venetoclax | DB11581 | |
0.4202 | 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide | DB04394 | |
0.4195 | CNV-2197944 | DB15229 | |
0.4186 | (3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide | DB08303 | |
0.4097 | KD3010 | DB05188 | |
0.4093 | [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone | DB01836 | |
0.4089 | SC-74020 | DB01630 | |
0.4038 | (3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Leucine | DB04012 | |
0.4009 | (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE | DB07568 | |
0.3942 | HSD-016 | DB12419 | |
0.3941 | Saccharin | DB12418 | |
0.3938 | 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea | DB07817 |