iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 803

Identifiers

  • Canonical SMILES: 
    C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccnc3CCCCc23)cc1
  • IUPAC name: 
    1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(5,6,7,8-tetrahydroquinolin-4-yl)benzene-1,4-diamine
  • InChi: 
    InChI=1S/C25H26N4/c1-3-7-23-21(5-1)18(17-28-23)13-15-26-19-9-11-20(12-10-19)29-25-14-16-27-24-8-4-2-6-22(24)25/h1,3,5,7,9-12,14,16-17,26,28H,2,4,6,8,13,15H2,(H,27,29)
  • InChiKey: 
    WDBZSTIGESHQER-UHFFFAOYSA-N

External links


11494685
9669491

External search

Bibliography (1)

Publication Name
Jean Fernand Armand Lacrampe, Christophe Meyer, Yannick Aimé Eddy LIGNY, Imre Christian Francis Csoka, Hijfte Luc Van, Janine Arts, Bruno Schoentjes, Camille Georges Wermuth, Bruno Giethlen, Jean-Marie Contreras, Muriel Joubert, Janssen Pharmaceutica N.V.. . 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 7.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 382.22 g/mol
HBA 4
HBD 3
HBA + HBD 7
AlogP 5.11
TPSA 52.74
RB 6
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
WO2006032631 5 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.52
Ta Structure Name Drugbank ID
0.7462 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.7462 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.7287 9-N-Phenylmethylamino-Tacrine DB03672
0.6834 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.6807 Tacrine DB00382
0.6714 Frovatriptan DB00998
0.6555 Serdemetan DB12027
0.6077 Ipidacrine DB13668
0.5774 (R)-tacrine(10)-hupyridone DB04614
0.5774 (S)-tacrine(10)-hupyridone DB04615
0.5570 Iprindole DB13496
0.5425 Selisistat DB13978
0.5256 3-Chloro-9-Ethyl-6,7,8,9,10,11-Hexahydro-7,11-Methanocycloocta[B]Quinolin-12-Amine DB04114
0.5250 Etryptamine DB01546
0.5207 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid DB07283