iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1134

Identifiers

  • Canonical SMILES: 
    Cc1[nH]c2ccccc2c1CCNc1c(Cl)cc(Nc2ccnc(CO)c2)cc1Cl
  • IUPAC name: 
    [4-[3,5-dichloro-4-[2-(2-methyl-1H-indol-3-yl)ethylamino]anilino]pyridin-2-yl]methanol
  • InChi: 
    InChI=1S/C23H22Cl2N4O/c1-14-18(19-4-2-3-5-22(19)28-14)7-9-27-23-20(24)11-16(12-21(23)25)29-15-6-8-26-17(10-15)13-30/h2-6,8,10-12,27-28,30H,7,9,13H2,1H3,(H,26,29)
  • InChiKey: 
    IRTGHXHKBBVTPC-UHFFFAOYSA-N

External links


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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. 25

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 440.12 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 4.50
TPSA 72.97
RB 7
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 25 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
Ta Structure Name Drugbank ID
0.6555 Serdemetan DB12027
0.5000 Oxypertine DB13403
0.4937 Indibulin DB06169
0.4874 Dimethyltryptamine DB01488
0.4754 Diethyltryptamine DB01460
0.4752 Rizatriptan DB00953
0.4724 Bufotenine DB01445
0.4717 Frovatriptan DB00998
0.4645 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.4645 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4601 Mdl-29951 DB04175
0.4586 Dipropyl-4-hydroxytryptamine DB13990
0.4583 Sumatriptan DB00669
0.4518 N-acetylserotonin DB04275
0.4511 5-methoxy-N,N-dimethyltryptamine DB14010