iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 872

Identifiers

  • Canonical SMILES: 
    CN(C)CCN(Cc1ccccc1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccncc2)cc1
  • IUPAC name: 
    N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propanamide
  • InChi: 
    InChI=1S/C33H36N6O/c1-38(2)20-21-39(24-25-8-4-3-5-9-25)33(40)32(22-26-23-35-31-11-7-6-10-30(26)31)37-28-14-12-27(13-15-28)36-29-16-18-34-19-17-29/h3-19,23,32,35,37H,20-22,24H2,1-2H3,(H,34,36)/t32-/m1/s1
  • InChiKey: 
    GNGOPPXEXLXIFJ-JGCGQSQUSA-N

External links


168318044

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. 211

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.20 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 532.30 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 4.85
TPSA 76.29
RB 12
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 211 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
WO2006032631 211 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 7.20
Ta Structure Name Drugbank ID
0.6690 LTX-315 DB12748
0.6690 Gramicidin D DB00027
0.6621 Macimorelin DB13074
0.6218 Omiganan DB06610
0.6209 Ilomastat DB02255
0.6178 BQ-123 DB12054
0.6178 Somatoprim DB12777
0.6149 Anamorelin DB06645
0.6142 Serdemetan DB12027
0.6101 Murepavadin DB14777
0.6076 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
0.6038 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
0.5936 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.5899 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE) DB04758
0.5893 Acyline DB11906