iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1140

Identifiers

  • Canonical SMILES: 
    OCCN(Cc1ccccc1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccncc2)cc1
  • IUPAC name: 
    N-benzyl-N-(2-hydroxyethyl)-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propanamide
  • InChi: 
    InChI=1S/C31H31N5O2/c37-19-18-36(22-23-6-2-1-3-7-23)31(38)30(20-24-21-33-29-9-5-4-8-28(24)29)35-26-12-10-25(11-13-26)34-27-14-16-32-17-15-27/h1-17,21,30,33,35,37H,18-20,22H2,(H,32,34)/t30-/m1/s1
  • InChiKey: 
    SBFQOFMLCZGKMI-SSEXGKCCSA-N

External links


168317893

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. 214

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 505.25 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 4.14
TPSA 93.28
RB 11
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 214 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
Ta Structure Name Drugbank ID
0.6918 Gramicidin D DB00027
0.6392 Somatoprim DB12777
0.6312 Murepavadin DB14777
0.6129 Oglufanide DB05779
0.6095 Acyline DB11906
0.6039 LTX-315 DB12748
0.5974 Macimorelin DB13074
0.5909 Golotimod DB05475
0.5909 Serdemetan DB12027
0.5793 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
0.5793 BQ-123 DB12054
0.5714 Ilomastat DB02255
0.5636 Omiganan DB06610
0.5611 Nerofe DB14786
0.5606 Tryptophanamide DB04537