iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 65

Identifiers

  • Canonical SMILES: 
    O[C@@H]1CCc2c1nccc2Nc1ccc(NCCc2c[nH]c3ccccc23)cc1
  • IUPAC name: 
    4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C24H24N4O/c29-23-10-9-20-22(12-14-26-24(20)23)28-18-7-5-17(6-8-18)25-13-11-16-15-27-21-4-2-1-3-19(16)21/h1-8,12,14-15,23,25,27,29H,9-11,13H2,(H,26,28)/t23-/m1/s1
  • InChiKey: 
    FBBUTFVHJKFJIW-HSZRJFAPSA-N

External links


59555550

External search

Bibliography (2)

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. 229
Alain Philippe Poncelet, Bruno Schoentjes, Pierre-Henri Storck, Virginie Sophie Poncelet, Carina Leys, Janssen Pharmaceutica Nv. . Substituted phenylenediamines as inhibitors of the interaction between mdm2 and p53 None. 195

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 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 384.20 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 3.79
TPSA 72.97
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
2 2 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2006032631 229 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.00
WO2009019274 195 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.00
WO2006032631 229 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 7.00
Ta Structure Name Drugbank ID
0.6149 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.6149 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.5986 9-N-Phenylmethylamino-Tacrine DB03672
0.5954 Serdemetan DB12027
0.5769 Frovatriptan DB00998
0.5669 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.5563 Ipidacrine DB13668
0.5474 Tacrine DB00382
0.5028 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid DB07283
0.4892 (R)-tacrine(10)-hupyridone DB04614
0.4892 (S)-tacrine(10)-hupyridone DB04615
0.4887 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol DB04236
0.4869 LTX-109 DB12711
0.4865 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid DB07945
0.4862 Etodolac DB00749