Compound 1514
Identifiers
- Canonical SMILES:
CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1nc(nc2CN(CCc12)C1CCN(CC2=C(CCC(C)(C)C2)c2ccc(Cl)cc2)CC1)C(F)(F)F
- InChi:
InChI=1S/C47H56ClF6N7O4S3/c1-45(2)21-16-38(31-10-12-33(48)13-11-31)32(27-45)28-60-23-18-35(19-24-60)61-25-20-39-41(29-61)56-44(46(49,50)51)57-43(39)58-68(64,65)37-14-15-40(42(26-37)67(62,63)47(52,53)54)55-34(17-22-59(3)4)30-66-36-8-6-5-7-9-36/h5-15,26,34-35,55H,16-25,27-30H2,1-4H3,(H,56,57,58)/t34-/m1/s1
- InChiKey:
YDASRQFUAJBBMS-UUWRZZSWSA-N
External links
 88540142 |
External search
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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. | 70 |
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 1 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| BCL2-Like / BAX | 7.29 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 1027.31 g/mol | |||
| HBA | 11 | |||
| HBD | 2 | |||
| HBA + HBD | 13 | |||
| AlogP | 9.11 | |||
| TPSA | 127.84 | |||
| RB | 17 |
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 | 70 | BCL2 P10415 |
|
Biochemical assay | Surface Plasmon Resonance | pIC50 (half maximal inhibitory concentration, -log10) | 7.29 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 0.5969 | Navitoclax | DB12340 | |
| 0.4286 | Venetoclax | DB11581 | |
| 0.3819 | (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE | DB08039 | |
| 0.3770 | Vintafolide | DB05168 | |
| 0.3753 | Presatovir | DB12165 | |
| 0.3735 | GDC-0349 | DB13072 | |
| 0.3607 | Sulfaisodimidine | DB13283 | |
| 0.3582 | (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol | DB08448 | |
| 0.3568 | Henatinib | DB13019 | |
| 0.3551 | 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID | DB07323 | |
| 0.3529 | Quinupristin | DB01369 | |
| 0.3496 | Bleomycin | DB00290 | |
| 0.3495 | Vinpocetine | DB12131 | |
| 0.3468 | Lurbinectedin | DB12674 | |
| 0.3468 | Tianeptine | DB09289 |