iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 308

Identifiers

  • Canonical SMILES: 
    O[C@H]1CCc2c1nccc2Nc1cc(c(NCCc2c[nH]c3ccccc23)c(c1)C(F)(F)F)C(F)(F)F
  • IUPAC name: 
    4-[4-[2-(1H-indol-3-yl)ethylamino]-3,5-bis(trifluoromethyl)anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C26H22F6N4O/c27-25(28,29)18-11-15(36-21-8-10-33-23-17(21)5-6-22(23)37)12-19(26(30,31)32)24(18)34-9-7-14-13-35-20-4-2-1-3-16(14)20/h1-4,8,10-13,22,34-35,37H,5-7,9H2,(H,33,36)/t22-/m0/s1
  • InChiKey: 
    LSPZUTKLZSBKIG-QFIPXVFZSA-N

External links


168318245

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. 5

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 520.17 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 5.55
TPSA 72.97
RB 8
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
WO2009037308 5 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
Ta Structure Name Drugbank ID
0.5875 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.5875 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.5625 9-N-Phenylmethylamino-Tacrine DB03672
0.5444 Frovatriptan DB00998
0.5353 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.5342 Serdemetan DB12027
0.5128 Ipidacrine DB13668
0.4934 Tacrine DB00382
0.4822 (R)-tacrine(10)-hupyridone DB04614
0.4822 (S)-tacrine(10)-hupyridone DB04615
0.4792 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid DB07283
0.4724 Etrasimod DB14766
0.4657 LTX-109 DB12711
0.4646 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid DB07945
0.4567 Cebranopadol DB12830