iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 726

Identifiers

  • Canonical SMILES: 
    C(Cc1c[nH]c2sccc12)Nc1ccc(Nc2ccncc2)cc1
  • IUPAC name: 
    4-N-pyridin-4-yl-1-N-[2-(6H-thieno[2,3-b]pyrrol-4-yl)ethyl]benzene-1,4-diamine
  • InChi: 
    InChI=1S/C19H18N4S/c1-3-16(23-17-6-9-20-10-7-17)4-2-15(1)21-11-5-14-13-22-19-18(14)8-12-24-19/h1-4,6-10,12-13,21-22H,5,11H2,(H,20,23)
  • InChiKey: 
    INDIHWFDTZYZKE-UHFFFAOYSA-N

External links


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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. 6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 334.13 g/mol
HBA 4
HBD 3
HBA + HBD 7
AlogP 3.92
TPSA 52.74
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2007107543 6 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.00
Ta Structure Name Drugbank ID
0.5984 Serdemetan DB12027
0.4396 Relamorelin DB12678
0.4344 Dimethyltryptamine DB01488
0.4324 Thieno[2,3-B]Pyridine-2-Carboxamidine DB03876
0.4240 Diethyltryptamine DB01460
0.4122 Bufotenine DB01445
0.4115 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE DB08788
0.4085 N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide DB08235
0.4055 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE DB07066
0.4045 Talarozole DB13083
0.4044 5-methoxy-N,N-dimethyltryptamine DB14010
0.4012 Indibulin DB06169
0.3986 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.3960 Sumatriptan DB00669
0.3957 N-acetylserotonin DB04275