iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1156

Identifiers

  • Canonical SMILES: 
    OC(=O)CCNCc1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)ccn1
  • IUPAC name: 
    3-[[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridin-2-yl]methylamino]propanoic acid
  • InChi: 
    InChI=1S/C25H27N5O2/c31-25(32)11-12-26-17-22-15-21(10-14-28-22)30-20-7-5-19(6-8-20)27-13-9-18-16-29-24-4-2-1-3-23(18)24/h1-8,10,14-16,26-27,29H,9,11-13,17H2,(H,28,30)(H,31,32)
  • InChiKey: 
    RBYMWZBMCJPPIG-UHFFFAOYSA-N

External links


59555642

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. 97

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 429.22 g/mol
HBA 7
HBD 5
HBA + HBD 12
AlogP 0.67
TPSA 102.07
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 97 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
Ta Structure Name Drugbank ID
0.6446 Serdemetan DB12027
0.5733 3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One DB03372
0.5257 Yohimbine DB01392
0.5102 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.5089 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4972 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One DB02191
0.4935 Panobinostat DB06603
0.4930 Indoramin DB08950
0.4918 Diethyltryptamine DB01460
0.4914 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4890 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid DB02286
0.4859 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.4855 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.4812 D-Tryptophan DB03225
0.4812 Tryptophan DB00150