Compound 1276
Identifiers
- Canonical SMILES:
COC(=O)c1cccc(c1)S(=O)(=O)N1[C@@H]([C@H](c2ccc(Cl)cc2)n2c1ccc(C(=O)N1CCN(C)CC1)c2=O)c1ccc(Cl)cc1
- IUPAC name:
methyl 3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-(4-methylpiperazine-1-carbonyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate
- InChi:
InChI=1S/C33H30Cl2N4O6S/c1-36-16-18-37(19-17-36)31(40)27-14-15-28-38(32(27)41)29(21-6-10-24(34)11-7-21)30(22-8-12-25(35)13-9-22)39(28)46(43,44)26-5-3-4-23(20-26)33(42)45-2/h3-15,20,29-30H,16-19H2,1-2H3/t29-,30+/m0/s1
- InChiKey:
DMYUYICGWAWUEM-XZWHSSHBSA-N
External links
 25052266 |
 CHEMBL3220437 |
External search
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Bibliography (1)
| Publication | Name |
|---|---|
| Dominique Romyr, Robert Alan Goodnow, Qi Qiao, Binh Thanh Vu, F. Hoffmann-La Roche Ag. . Diphenyl-dihydro-imidazopyridinones None. | 63 |
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 1 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| MDM2-Like / P53 | 6.34 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 680.13 g/mol | |||
| HBA | 10 | |||
| HBD | 0 | |||
| HBA + HBD | 10 | |||
| AlogP | 5.07 | |||
| TPSA | 107.54 | |||
| RB | 6 |
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 |
|---|---|---|---|---|---|---|---|---|
| WO2008125487 | 63 | MDM2 Q00987 |
|
Biochemical assay | Time-Resolved FRET | pIC50 (half maximal inhibitory concentration, -log10) | 6.34 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 0.4882 | Elismetrep | DB15287 | |
| 0.4364 | N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE | DB07800 | |
| 0.4346 | BMS-214662 | DB12234 | |
| 0.4294 | VX-659 | DB15177 | |
| 0.4251 | Venetoclax | DB11581 | |
| 0.4201 | 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid | DB07691 | |
| 0.4199 | Ubrogepant | DB15328 | |
| 0.4150 | Relcovaptan | DB13929 | |
| 0.4150 | Elexacaftor | DB15444 | |
| 0.4068 | WAY-151693 | DB02071 | |
| 0.4057 | Alatrofloxacin | DB09335 | |
| 0.4050 | Nelivaptan | DB12643 | |
| 0.4037 | Anatibant | DB05038 | |
| 0.4006 | Omidenepag isopropyl | DB15071 | |
| 0.3982 | Mirodenafil | DB11792 |