iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 428

Identifiers

  • Canonical SMILES: 
    COc1cc(Nc2ccnc(CO)c2)ccc1NCCc1c[nH]c2ccccc12
  • IUPAC name: 
    [4-[4-[2-(1H-indol-3-yl)ethylamino]-3-methoxyanilino]pyridin-2-yl]methanol
  • InChi: 
    InChI=1S/C23H24N4O2/c1-29-23-13-17(27-18-9-11-24-19(12-18)15-28)6-7-22(23)25-10-8-16-14-26-21-5-3-2-4-20(16)21/h2-7,9,11-14,25-26,28H,8,10,15H2,1H3,(H,24,27)
  • InChiKey: 
    RDHLNLYEFWUEKH-UHFFFAOYSA-N

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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. 179

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 388.19 g/mol
HBA 6
HBD 4
HBA + HBD 10
AlogP 2.94
TPSA 82.20
RB 8
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 179 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2006032631 179 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 6.60
Ta Structure Name Drugbank ID
0.6610 Serdemetan DB12027
0.5484 5-methoxy-N,N-dimethyltryptamine DB14010
0.5397 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5338 Oxypertine DB13403
0.5246 Bufotenine DB01445
0.5227 Melatonin DB01065
0.5000 N-acetylserotonin DB04275
0.4961 Dipropyl-4-hydroxytryptamine DB13990
0.4917 Diethyltryptamine DB01460
0.4915 Dimethyltryptamine DB01488
0.4836 Serotonin DB08839
0.4771 Bucindolol DB12752
0.4698 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.4681 Rizatriptan DB00953
0.4546 Idalopirdine DB11957