iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1312

Identifiers

  • Canonical SMILES: 
    CC(C)(CO)C1CCN(CC1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccncc2)cc1
  • InChi: 
    InChI=1S/C31H37N5O2/c1-31(2,21-37)23-13-17-36(18-14-23)30(38)29(19-22-20-33-28-6-4-3-5-27(22)28)35-25-9-7-24(8-10-25)34-26-11-15-32-16-12-26/h3-12,15-16,20,23,29,33,35,37H,13-14,17-19,21H2,1-2H3,(H,32,34)/t29-/m1/s1
  • InChiKey: 
    PLGUPWQEYBUOFF-GDLZYMKVSA-N

External links


168318002

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. 220

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 511.29 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 4.00
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2006032631 220 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2006032631 220 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 5.20
Ta Structure Name Drugbank ID
0.6972 Gramicidin D DB00027
0.6755 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
0.6736 LTX-315 DB12748
0.6645 BQ-123 DB12054
0.6599 Oglufanide DB05779
0.6536 Somatoprim DB12777
0.6452 Murepavadin DB14777
0.6438 Macimorelin DB13074
0.6370 Golotimod DB05475
0.6358 Ilomastat DB02255
0.6258 Omiganan DB06610
0.6220 Acyline DB11906
0.6190 Serdemetan DB12027
0.6178 N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE DB08489
0.6087 Anamorelin DB06645