iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1581

Identifiers

  • Canonical SMILES: 
    Cc1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)c2cc(CO)ccc2n1
  • IUPAC name: 
    [4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-2-methylquinolin-6-yl]methanol
  • InChi: 
    InChI=1S/C27H26N4O/c1-18-14-27(24-15-19(17-32)6-11-26(24)30-18)31-22-9-7-21(8-10-22)28-13-12-20-16-29-25-5-3-2-4-23(20)25/h2-11,14-16,28-29,32H,12-13,17H2,1H3,(H,30,31)
  • InChiKey: 
    CDPGTPPXWYYMLL-UHFFFAOYSA-N

External links


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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. 19

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 422.21 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 4.52
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 19 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
WO2006032631 19 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 6.70
Ta Structure Name Drugbank ID
0.8041 Serdemetan DB12027
0.5979 Dimethyltryptamine DB01488
0.5800 Diethyltryptamine DB01460
0.5630 Rizatriptan DB00953
0.5566 Bufotenine DB01445
0.5464 Tryptamine DB08653
0.5373 Oxypertine DB13403
0.5357 Dipropyl-4-hydroxytryptamine DB13990
0.5268 5-methoxy-N,N-dimethyltryptamine DB14010
0.5263 N-acetylserotonin DB04275
0.5243 Indopan DB01446
0.5238 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649
0.5185 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol DB04236
0.5175 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5161 Sumatriptan DB00669