iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 963

Identifiers

  • Canonical SMILES: 
    C(Cc1c[nH]c2ccccc12)Nc1ccc2N(CCc2c1)c1ccnc2ccccc12
  • IUPAC name: 
    N-[2-(1H-indol-3-yl)ethyl]-1-quinolin-4-yl-2,3-dihydroindol-5-amine
  • InChi: 
    InChI=1S/C27H24N4/c1-3-7-24-22(5-1)20(18-30-24)11-14-28-21-9-10-26-19(17-21)13-16-31(26)27-12-15-29-25-8-4-2-6-23(25)27/h1-10,12,15,17-18,28,30H,11,13-14,16H2
  • InChiKey: 
    CCSQXMRIGXAXDS-UHFFFAOYSA-N

External links


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External search

Bibliography (1)

Publication Name
Jean Fernand Armand Lacrampe, Christophe Meyer, Bruno Schoentjes, Alain Philippe Poncelet, Camille Georges Wermuth, Bruno Giethlen, Jean-Marie Contreras, Muriel Joubert, Hijfte Luc Van, Janssen Pharmaceutica N.V.. . Cyclic-alkylaminederivatives as inhibitors of the interaction between mdm2 and p53 None. 2

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 404.20 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 5.42
TPSA 43.95
RB 5
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
WO2007107545 2 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
WO2007107545 2 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 5.77
Ta Structure Name Drugbank ID
0.8667 Serdemetan DB12027
0.6444 Dimethyltryptamine DB01488
0.6237 Diethyltryptamine DB01460
0.5889 Tryptamine DB08653
0.5800 Bufotenine DB01445
0.5625 Indopan DB01446
0.5472 5-methoxy-N,N-dimethyltryptamine DB14010
0.5463 N-acetylserotonin DB04275
0.5431 Rizatriptan DB00953
0.5421 Dipropyl-4-hydroxytryptamine DB13990
0.5400 Etryptamine DB01546
0.5370 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5300 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649
0.5300 Indoleacetamide DB08652
0.5300 Serotonin DB08839