iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 636

Identifiers

  • Canonical SMILES: 
    C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccnc3CCCc23)cc1
  • IUPAC name: 
    4-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-1-N-[2-(1H-indol-3-yl)ethyl]benzene-1,4-diamine
  • InChi: 
    InChI=1S/C24H24N4/c1-2-6-22-20(4-1)17(16-27-22)12-14-25-18-8-10-19(11-9-18)28-24-13-15-26-23-7-3-5-21(23)24/h1-2,4,6,8-11,13,15-16,25,27H,3,5,7,12,14H2,(H,26,28)
  • InChiKey: 
    PVHNQZUDMFOCDT-UHFFFAOYSA-N

External links


11588719
9763483

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. 4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 368.20 g/mol
HBA 4
HBD 3
HBA + HBD 7
AlogP 4.66
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2006032631 4 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.52
WO2006032631 4 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 8.00
Ta Structure Name Drugbank ID
0.6947 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.6947 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.6842 Serdemetan DB12027
0.6769 9-N-Phenylmethylamino-Tacrine DB03672
0.6357 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.6250 Tacrine DB00382
0.6241 Frovatriptan DB00998
0.5692 Ipidacrine DB13668
0.5385 (R)-tacrine(10)-hupyridone DB04614
0.5385 (S)-tacrine(10)-hupyridone DB04615
0.5345 Etryptamine DB01546
0.5235 Iprindole DB13496
0.5130 Indopan DB01446
0.5088 Dimethyltryptamine DB01488
0.5070 Linopirdine DB13806