Compound 258
Identifiers
- Canonical SMILES:
COC(=O)c1cccc2c(CCNc3ccc(Nc4ccnc5[C@@H](O)CCc45)c(OC)c3F)c[nH]c12
- IUPAC name:
methyl 3-[2-[2-fluoro-4-[(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]-3-methoxyanilino]ethyl]-1H-indole-7-carboxylate
- InChi:
InChI=1S/C27H27FN4O4/c1-35-26-21(32-19-11-13-30-25-17(19)6-9-22(25)33)8-7-20(23(26)28)29-12-10-15-14-31-24-16(15)4-3-5-18(24)27(34)36-2/h3-5,7-8,11,13-14,22,29,31,33H,6,9-10,12H2,1-2H3,(H,30,32)/t22-/m0/s1
- InChiKey:
AJNIRMRAESTAJH-QFIPXVFZSA-N
External links
168318259 |
External search
Bibliography (1)
Publication | Name |
---|---|
Virginie Sophie Poncelet, Sophie Coupa, Pierre-Henri Storck, Bruno Schoentjes, Janssen Pharmaceutica Nv. . Inhibitors of the interaction between mdm2 and p53 None. | 30 |
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
1 | 1 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
MDM2-Like / P53 | 6.00 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 490.20 g/mol | |||
HBA | 8 | |||
HBD | 4 | |||
HBA + HBD | 12 | |||
AlogP | 3.78 | |||
TPSA | 108.50 | |||
RB | 9 |
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 | 1 | 0 | 0 |
Pharmacological data
Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
---|---|---|---|---|---|---|---|---|
WO2009037308 | 30 | MDM2 Q00987 |
|
Biochemical assay | ELISA | pIC50 (half maximal inhibitory concentration, -log10) | 6.00 | |
WO2009037308 | 30 | MDM2 Q00987 |
|
Cellular assay | Proliferation assay | A2780 cells | pIC50 (half maximal inhibitory concentration, -log10) | 5.08 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.4796 | Nadifloxacin | DB12447 | |
0.4774 | Frovatriptan | DB00998 | |
0.4676 | 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid | DB07283 | |
0.4643 | TACRINE(8)-4-AMINOQUINOLINE | DB04616 | |
0.4643 | (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM | DB04617 | |
0.4554 | 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE | DB07940 | |
0.4554 | Etrasimod | DB14766 | |
0.4550 | 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid | DB07945 | |
0.4513 | 9-N-Phenylmethylamino-Tacrine | DB03672 | |
0.4358 | Serdemetan | DB12027 | |
0.4310 | LTX-109 | DB12711 | |
0.4297 | MK-0557 | DB12168 | |
0.4279 | Etodolac | DB00749 | |
0.4239 | Emicerfont | DB12910 | |
0.4237 | Cebranopadol | DB12830 |