Compound 666
Identifiers
- Canonical SMILES:
CC1(C)CCC(=C(CN2CCC(CC2)N2CCc3c(C2)ncnc3NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1
- InChi:
InChI=1S/C48H59ClF3N7O5S3/c1-47(2)19-14-41(34-8-10-36(49)11-9-34)35(29-47)30-58-21-16-38(17-22-58)59-23-18-42-44(31-59)53-33-54-46(42)56-67(62,63)40-12-13-43(45(28-40)66(60,61)48(50,51)52)55-37(15-20-57-24-26-64-27-25-57)32-65-39-6-4-3-5-7-39/h3-13,28,33,37-38,55H,14-27,29-32H2,1-2H3,(H,53,54,56)/t37-/m1/s1
- InChiKey:
BQSDEGQGLGZZSQ-DIPNUNPCSA-N
External links
 88572771 |
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. | 8 |
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 1 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| BCL2-Like / BAX | 7.12 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 1001.34 g/mol | |||
| HBA | 12 | |||
| HBD | 2 | |||
| HBA + HBD | 14 | |||
| AlogP | 6.90 | |||
| 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 | 8 | BCL2 P10415 |
|
Biochemical assay | Surface Plasmon Resonance | pIC50 (half maximal inhibitory concentration, -log10) | 7.12 |
| 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 |