Compound 538
Identifiers
- Canonical SMILES:
Clc1ccc(cc1)-c1ccccc1CN1CCC(CC1)N1CCc2c(C1)ncnc2NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)N(=O)=O
- InChi:
InChI=1S/C45H51ClN8O5S2/c46-35-12-10-33(11-13-35)40-9-5-4-6-34(40)29-52-21-17-37(18-22-52)53-23-19-41-43(30-53)47-32-48-45(41)50-61(57,58)39-14-15-42(44(28-39)54(55)56)49-36(16-20-51-24-26-59-27-25-51)31-60-38-7-2-1-3-8-38/h1-15,28,32,36-37,49H,16-27,29-31H2,(H,47,48,50)/t36-/m1/s1
- InChiKey:
VZBFNUHVIOAUFH-PSXMRANNSA-N
External links
 89857814 |
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. | 58 |
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 1 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| BCL2-Like / BAX | 7.18 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 882.31 g/mol | |||
| HBA | 13 | |||
| HBD | 2 | |||
| HBA + HBD | 15 | |||
| AlogP | 5.99 | |||
| TPSA | 148.75 | |||
| RB | 15 |
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 | 58 | BCL2 P10415 |
|
Biochemical assay | Surface Plasmon Resonance | pIC50 (half maximal inhibitory concentration, -log10) | 7.18 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 0.4448 | GDC-0349 | DB13072 | |
| 0.4407 | Navitoclax | DB12340 | |
| 0.3958 | Quinupristin | DB01369 | |
| 0.3897 | CH-5132799 | DB13051 | |
| 0.3871 | Sulfaisodimidine | DB13283 | |
| 0.3839 | Presatovir | DB12165 | |
| 0.3793 | Bleomycin | DB00290 | |
| 0.3743 | Venetoclax | DB11581 | |
| 0.3736 | Sparsentan | DB12548 | |
| 0.3705 | Rivipansel | DB12778 | |
| 0.3672 | Omidenepag isopropyl | DB15071 | |
| 0.3649 | Talotrexin | DB06178 | |
| 0.3646 | 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 | |
| 0.3627 | Fedratinib | DB12500 | |
| 0.3593 | Avanafil | DB06237 |