iPPI-DB

Inhibitors of Protein-Protein Interaction Database

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