Compound 835
Identifiers
- Canonical SMILES:
CCCCCCCc1ccc(CN(Cc2cccc(Oc3ccc(F)cc3)c2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
- InChi:
InChI=1S/C33H34Cl2FNO4S/c1-2-3-4-5-6-8-24-11-13-25(14-12-24)22-37(42(39,40)32-21-27(34)20-31(35)33(32)38)23-26-9-7-10-30(19-26)41-29-17-15-28(36)16-18-29/h7,9-21,38H,2-6,8,22-23H2,1H3
- InChiKey:
QJMJOXKCZROUEE-UHFFFAOYSA-N
External links
 168318062 |
External search
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Bibliography (1)
| Publication | Name |
|---|---|
| Kyoung S. Kim, Robert M. Borzilleri, Zhen-Wei Cai, Kap-Sun Yeung, Bristol-Myers Squibb Company. . Hydroxyphenylsulfonamides as antiapoptotic bcl inhibitors None. | 235 |
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 2 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| BCL2-Like / BAX | 7.40 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 629.16 g/mol | |||
| HBA | 5 | |||
| HBD | 1 | |||
| HBA + HBD | 6 | |||
| AlogP | 10.20 | |||
| TPSA | 66.84 | |||
| RB | 13 |
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 | 2 | 0 | 0 | 0 |
Pharmacological data
| Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
|---|---|---|---|---|---|---|---|---|
| WO2009152082 | 235 | BCL2 P10415 |
|
Biochemical assay | Fluorescence Polarization | pKi (inhibition constant, -log10) | 7.10 | |
| WO2009152082 | 235 | MCL1 Q07820 |
|
Biochemical assay | Fluorescence Polarization | pKi (inhibition constant, -log10) | 7.40 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 0.5535 | Evatanepag | DB12022 | |
| 0.5152 | N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide | DB07115 | |
| 0.4974 | Vidupiprant | DB12272 | |
| 0.4536 | Repinotan | DB06506 | |
| 0.4536 | Taprenepag | DB12623 | |
| 0.4525 | Glyburide | DB01016 | |
| 0.4483 | Elsulfavirine | DB14929 | |
| 0.4432 | 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid | DB03124 | |
| 0.4428 | (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE | DB08170 | |
| 0.4398 | N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE | DB07527 | |
| 0.4167 | Gliquidone | DB01251 | |
| 0.4140 | Zafirlukast | DB00549 | |
| 0.4118 | Avagacestat | DB11893 | |
| 0.4096 | 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid | DB03207 | |
| 0.4068 | (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE | DB07747 |