iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1356

Identifiers

  • Canonical SMILES: 
    O[C@@H]1CCCc2c(Nc3ccc(NCCc4c[nH]c5ccccc45)cc3)ccnc12
  • IUPAC name: 
    4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-5,6,7,8-tetrahydroquinolin-8-ol
  • InChi: 
    InChI=1S/C25H26N4O/c30-24-7-3-5-21-23(13-15-27-25(21)24)29-19-10-8-18(9-11-19)26-14-12-17-16-28-22-6-2-1-4-20(17)22/h1-2,4,6,8-11,13,15-16,24,26,28,30H,3,5,7,12,14H2,(H,27,29)/t24-/m1/s1
  • InChiKey: 
    YRYJBIZQHGZTTN-XMMPIXPASA-N

External links


168317988
9691634

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. 111

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 398.21 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 4.24
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
1 1 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2006032631 111 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.00
WO2006032631 111 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 7.10
Ta Structure Name Drugbank ID
0.6599 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.6599 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.6438 9-N-Phenylmethylamino-Tacrine DB03672
0.6194 Frovatriptan DB00998
0.6090 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.5956 Tacrine DB00382
0.5916 Ipidacrine DB13668
0.5735 Serdemetan DB12027
0.5393 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid DB07283
0.5243 (R)-tacrine(10)-hupyridone DB04614
0.5243 (S)-tacrine(10)-hupyridone DB04615
0.5135 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid DB07945
0.5112 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL DB07061
0.5091 Iprindole DB13496
0.4974 LTX-109 DB12711