iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1182

Identifiers

  • Canonical SMILES: 
    C[C@H](O)c1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)ccn1
  • IUPAC name: 
    1-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridin-2-yl]ethanol
  • InChi: 
    InChI=1S/C23H24N4O/c1-16(28)23-14-20(11-13-25-23)27-19-8-6-18(7-9-19)24-12-10-17-15-26-22-5-3-2-4-21(17)22/h2-9,11,13-16,24,26,28H,10,12H2,1H3,(H,25,27)/t16-/m0/s1
  • InChiKey: 
    WZNVHXQTFHGECE-INIZCTEOSA-N

External links


168317864

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. 104

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 372.20 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 3.66
TPSA 72.97
RB 7
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 104 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2006032631 104 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 5.50
Ta Structure Name Drugbank ID
0.7573 Serdemetan DB12027
0.5631 Dimethyltryptamine DB01488
0.5472 Diethyltryptamine DB01460
0.5290 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.5290 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.5268 Bufotenine DB01445
0.5146 Tryptamine DB08653
0.5118 Rizatriptan DB00953
0.5110 9-N-Phenylmethylamino-Tacrine DB03672
0.5091 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649
0.5034 Frovatriptan DB00998
0.5000 N-acetylserotonin DB04275
0.5000 5-methoxy-N,N-dimethyltryptamine DB14010
0.4958 Dipropyl-4-hydroxytryptamine DB13990
0.4954 Indopan DB01446