iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 99

Identifiers

  • Canonical SMILES: 
    OC[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccncc2)cc1
  • IUPAC name: 
    1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one
  • InChi: 
    InChI=1S/C27H29N5O2/c33-18-23-4-3-15-32(23)27(34)26(16-19-17-29-25-6-2-1-5-24(19)25)31-21-9-7-20(8-10-21)30-22-11-13-28-14-12-22/h1-2,5-14,17,23,26,29,31,33H,3-4,15-16,18H2,(H,28,30)/t23-,26-/m0/s1
  • InChiKey: 
    KLMSFYVWNGHTBP-OZXSUGGESA-N

External links


59555684

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. 208

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 455.23 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 2.89
TPSA 93.28
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2006032631 208 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
Ta Structure Name Drugbank ID
0.7394 Gramicidin D DB00027
0.7007 Oglufanide DB05779
0.6948 Murepavadin DB14777
0.6928 Somatoprim DB12777
0.6687 Acyline DB11906
0.6667 Golotimod DB05475
0.6497 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
0.6497 BQ-123 DB12054
0.6467 LTX-315 DB12748
0.6433 Nerofe DB14786
0.6264 Tifuvirtide DB05413
0.6264 Barusiban DB12292
0.6250 Edratide DB15272
0.6184 Macimorelin DB13074
0.6125 Omiganan DB06610