Compound 1376
Identifiers
- Canonical SMILES:
FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)Nc1nnc2CN(CCn12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
- InChi:
InChI=1S/C44H50ClF3N8O5S3/c45-34-12-10-32(11-13-34)39-9-5-4-6-33(39)29-54-20-17-36(18-21-54)55-22-23-56-42(30-55)50-51-43(56)52-64(59,60)38-14-15-40(41(28-38)63(57,58)44(46,47)48)49-35(16-19-53-24-26-61-27-25-53)31-62-37-7-2-1-3-8-37/h1-15,28,35-36,49H,16-27,29-31H2,(H,51,52)/t35-/m1/s1
- InChiKey:
PBAFMRUUBPBFAP-PGUFJCEWSA-N
External links
 71527971 |
 CHEMBL2322028 |
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. | 94 |
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 1 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| BCL2-Like / BAX | 6.39 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 958.27 g/mol | |||
| HBA | 13 | |||
| HBD | 2 | |||
| HBA + HBD | 15 | |||
| AlogP | 5.32 | |||
| TPSA | 142.00 | |||
| 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 | 94 | BCL2 P10415 |
|
Biochemical assay | Surface Plasmon Resonance | pIC50 (half maximal inhibitory concentration, -log10) | 6.39 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 0.5417 | Navitoclax | DB12340 | |
| 0.3837 | Quinupristin | DB01369 | |
| 0.3761 | Presatovir | DB12165 | |
| 0.3742 | Danusertib | DB11778 | |
| 0.3634 | Lenacapavir | DB15673 | |
| 0.3574 | Elobixibat | DB12486 | |
| 0.3528 | Venetoclax | DB11581 | |
| 0.3464 | Neladenoson bialanate | DB13138 | |
| 0.3434 | Anatibant | DB05038 | |
| 0.3418 | Omidenepag isopropyl | DB15071 | |
| 0.3388 | Nelivaptan | DB12643 | |
| 0.3359 | Fenebrutinib | DB14785 | |
| 0.3344 | Virginiamycin S1 | DB04805 | |
| 0.3333 | Fezolinetant | DB15669 | |
| 0.3333 | Nelfinavir | DB00220 |