iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 295

Identifiers

  • Canonical SMILES: 
    C(Cc1c[nH]c2ncccc12)Nc1ccc(Nc2ccncc2)cc1
  • IUPAC name: 
    4-N-pyridin-4-yl-1-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]benzene-1,4-diamine
  • InChi: 
    InChI=1S/C20H19N5/c1-2-19-15(14-24-20(19)23-10-1)7-13-22-16-3-5-17(6-4-16)25-18-8-11-21-12-9-18/h1-6,8-12,14,22H,7,13H2,(H,21,25)(H,23,24)
  • InChiKey: 
    WUSPPSCYKHDCEC-UHFFFAOYSA-N

External links


16741970
20573267

External search

Bibliography (1)

Publication Name
Jean Fernand Armand Lacrampe, Christophe Meyer, Bruno Schoentjes, Delphine Yvonne Raymonde Lardeau, Alain Philippe Poncelet, Hijfte Luc Van, Janssen Pharmaceutica N.V.. . Inhibitors of the interaction between mdm2 and p53 None. 2

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 329.16 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 2.93
TPSA 65.63
RB 6
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
WO2007107543 2 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2007107543 2 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 5.36
Ta Structure Name Drugbank ID
0.8261 Serdemetan DB12027
0.6087 Dimethyltryptamine DB01488
0.5946 7-Aza-L-tryptophan DB04206
0.5895 Diethyltryptamine DB01460
0.5544 Tryptamine DB08653
0.5490 Bufotenine DB01445
0.5306 Indopan DB01446
0.5299 Rizatriptan DB00953
0.5185 5-methoxy-N,N-dimethyltryptamine DB14010
0.5182 N-acetylserotonin DB04275
0.5148 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649
0.5138 Dipropyl-4-hydroxytryptamine DB13990
0.5130 3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine DB07525
0.5098 Etryptamine DB01546
0.5096 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol DB04236