iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 119

Identifiers

  • Canonical SMILES: 
    CN(CCO)C(=O)[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccncc2)cc1
  • IUPAC name: 
    N-(2-hydroxyethyl)-3-(1H-indol-3-yl)-N-methyl-2-[4-(pyridin-4-ylamino)anilino]propanamide
  • InChi: 
    InChI=1S/C25H27N5O2/c1-30(14-15-31)25(32)24(16-18-17-27-23-5-3-2-4-22(18)23)29-20-8-6-19(7-9-20)28-21-10-12-26-13-11-21/h2-13,17,24,27,29,31H,14-16H2,1H3,(H,26,28)/t24-/m1/s1
  • InChiKey: 
    DOHYOTCGUYLNSO-XMMPIXPASA-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. 213

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 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 429.22 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 2.42
TPSA 93.28
RB 9
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2006032631 213 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
Ta Structure Name Drugbank ID
0.7299 Gramicidin D DB00027
0.6711 Somatoprim DB12777
0.6622 Murepavadin DB14777
0.6438 Oglufanide DB05779
0.6393 Serdemetan DB12027
0.6375 Acyline DB11906
0.6345 LTX-315 DB12748
0.6276 Macimorelin DB13074
0.6207 Golotimod DB05475
0.6066 Tryptophanamide DB04537
0.6064 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID DB08493
0.6064 BQ-123 DB12054
0.5987 Ilomastat DB02255
0.5897 Omiganan DB06610
0.5848 Nerofe DB14786