Compound 1031
Identifiers
- Canonical SMILES:
CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(C)(C)C)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(CC2=C(CCC(C)(C)C2)c2ccc(Cl)cc2)CC1
- InChi:
InChI=1S/C47H61ClN6O4S3/c1-7-36(31-59-38-11-9-8-10-12-38)51-42-18-17-39(27-44(42)60(55,56)46(2,3)4)61(57,58)52-45-41-22-26-54(30-43(41)49-32-50-45)37-20-24-53(25-21-37)29-34-28-47(5,6)23-19-40(34)33-13-15-35(48)16-14-33/h8-18,27,32,36-37,51H,7,19-26,28-31H2,1-6H3,(H,49,50,52)/t36-/m1/s1
- InChiKey:
RMYSCXJMUWMWJY-PSXMRANNSA-N
External links
168317445 |
External search
Bibliography (1)
Publication | Name |
---|---|
Karen Miller-Moslin, Bakary-Barry Toure, Michael Scott Visser, Naeem Yusuff, Novartis Ag. . Sulfonamides as inhibitors of bcl-2 family proteins for the treatment of cancer None. | 14 |
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
1 | 0 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
BCL2-Like / BAX | 6.16 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 904.36 g/mol | |||
HBA | 10 | |||
HBD | 2 | |||
HBA + HBD | 12 | |||
AlogP | 7.33 | |||
TPSA | 124.60 | |||
RB | 14 |
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 |
---|---|---|---|---|---|---|---|---|
WO2011029842 | 14 | BCL2 P10415 |
|
Biochemical assay | Surface Plasmon Resonance | pIC50 (half maximal inhibitory concentration, -log10) | 6.16 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.5793 | Navitoclax | DB12340 | |
0.4126 | Venetoclax | DB11581 | |
0.3834 | (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE | DB08039 | |
0.3764 | Presatovir | DB12165 | |
0.3686 | Cyclothiazide | DB00606 | |
0.3667 | (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol | DB08448 | |
0.3616 | GDC-0349 | DB13072 | |
0.3612 | Sulfaisodimidine | DB13283 | |
0.3597 | 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID | DB07323 | |
0.3597 | Tianeptine | DB09289 | |
0.3569 | N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE | DB06899 | |
0.3556 | Vintafolide | DB05168 | |
0.3540 | SU-11652 | DB08009 | |
0.3531 | Henatinib | DB13019 | |
0.3528 | N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide | DB01967 |