Compound 1403
Identifiers
- Canonical SMILES:
C[C@@H](N1CCC(CC1)N1CCc2c(C1)ncnc2NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)C1=C(CC(C)(C)CC1)c1ccc(Cl)cc1
- InChi:
InChI=1S/C49H61ClF3N7O5S3/c1-34(41-15-20-48(2,3)30-43(41)35-9-11-36(50)12-10-35)59-22-17-38(18-23-59)60-24-19-42-45(31-60)54-33-55-47(42)57-68(63,64)40-13-14-44(46(29-40)67(61,62)49(51,52)53)56-37(16-21-58-25-27-65-28-26-58)32-66-39-7-5-4-6-8-39/h4-14,29,33-34,37-38,56H,15-28,30-32H2,1-3H3,(H,54,55,57)/t34-,37-/m1/s1
- InChiKey:
ZYINRAJNDLQUAZ-ZLHGTEGGSA-N
External links
 168317973 |
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. | 24 |
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 1 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| BCL2-Like / BAX | 7.05 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 1015.35 g/mol | |||
| HBA | 12 | |||
| HBD | 2 | |||
| HBA + HBD | 14 | |||
| AlogP | 7.32 | |||
| TPSA | 137.07 | |||
| RB | 16 |
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 | 24 | BCL2 P10415 |
|
Biochemical assay | Surface Plasmon Resonance | pIC50 (half maximal inhibitory concentration, -log10) | 7.05 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 0.6557 | Navitoclax | DB12340 | |
| 0.4316 | Venetoclax | DB11581 | |
| 0.3889 | Quinupristin | DB01369 | |
| 0.3855 | Henatinib | DB13019 | |
| 0.3846 | GDC-0349 | DB13072 | |
| 0.3740 | Presatovir | DB12165 | |
| 0.3724 | (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE | DB08039 | |
| 0.3705 | Vintafolide | DB05168 | |
| 0.3607 | Lurbinectedin | DB12674 | |
| 0.3603 | TMC-647055 | DB11822 | |
| 0.3589 | Vinpocetine | DB12131 | |
| 0.3570 | Bleomycin | DB00290 | |
| 0.3566 | Satavaptan | DB14923 | |
| 0.3565 | (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol | DB08448 | |
| 0.3546 | Deacetoxyvinzolidine | DB02868 |