Compound 390
Identifiers
- Canonical SMILES:
Fc1ccccc1S(=O)(=O)N1[C@@H]([C@H](c2ccc(Cl)cc2)n2c1ccc(C(=O)N1CCN(CC(=O)N3CCOCC3)CC1)c2=O)c1ccc(Cl)cc1
- IUPAC name:
(2R,3S)-2,3-bis(4-chlorophenyl)-1-(2-fluorophenyl)sulfonyl-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-2,3-dihydroimidazo[1,2-a]pyridin-5-one
- InChi:
InChI=1S/C36H34Cl2FN5O6S/c37-26-9-5-24(6-10-26)33-34(25-7-11-27(38)12-8-25)44(51(48,49)30-4-2-1-3-29(30)39)31-14-13-28(36(47)43(31)33)35(46)42-17-15-40(16-18-42)23-32(45)41-19-21-50-22-20-41/h1-14,33-34H,15-23H2/t33-,34+/m0/s1
- InChiKey:
NPEQZLXHTZPLHY-SZAHLOSFSA-N
External links
 25051754 |
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. | 51 |
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 1 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| MDM2-Like / P53 | 6.15 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 753.16 g/mol | |||
| HBA | 11 | |||
| HBD | 0 | |||
| HBA + HBD | 11 | |||
| AlogP | 4.11 | |||
| TPSA | 110.78 | |||
| 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 | 51 | MDM2 Q00987 |
|
Biochemical assay | Time-Resolved FRET | pIC50 (half maximal inhibitory concentration, -log10) | 6.15 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 0.4608 | Elismetrep | DB15287 | |
| 0.4290 | N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE | DB07800 | |
| 0.4171 | Relcovaptan | DB13929 | |
| 0.4169 | Alatrofloxacin | DB09335 | |
| 0.4167 | Omidenepag isopropyl | DB15071 | |
| 0.4161 | SC-74020 | DB01630 | |
| 0.4137 | Ubrogepant | DB15328 | |
| 0.4111 | Nelivaptan | DB12643 | |
| 0.4109 | VX-659 | DB15177 | |
| 0.4101 | MK-3207 | DB12424 | |
| 0.4080 | Venetoclax | DB11581 | |
| 0.4071 | BMS-214662 | DB12234 | |
| 0.4059 | Epelsiban | DB11934 | |
| 0.4056 | Navitoclax | DB12340 | |
| 0.4011 | Elexacaftor | DB15444 |