iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2015

Identifiers

  • Canonical SMILES: 
    OC(=O)c1ccc(cc1)N1C(c2c([nH]nc2-c2ccccc2)C1=O)c1ccc(cc1)N(=O)=O
  • IUPAC name: 
    4-[4-(4-nitrophenyl)-6-oxo-3-phenyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
  • InChi: 
    InChI=1S/C24H16N4O5/c29-23-21-19(20(25-26-21)14-4-2-1-3-5-14)22(15-6-12-18(13-7-15)28(32)33)27(23)17-10-8-16(9-11-17)24(30)31/h1-13,22H,(H,25,26)(H,30,31)
  • InChiKey: 
    FAPWESYGTXHTQV-UHFFFAOYSA-N

External links


19588850
0MT

External search

Bibliography (1)

Publication Name
Richter Anja, Rose Rolf, Hedberg Christian, Waldmann Herbert, Ottmann Christian. . An Optimised Small-Molecule Stabiliser of the 14-3-3-PMA2 Protein-Protein Interaction Chemistry - A European Journal. 34

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
14-3-3 / PMA2 3.42 Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 440.11 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP 4.32
TPSA 134.94
RB 5
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
10.1002/chem.201103761 34

Biochemical assay GST–PMA2-CT66–GFP–T14-3c pEC50 (half maximal effective concentration, -log10) 3.42
Ta Structure Name Drugbank ID
0.5121 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID DB07320
0.4832 N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE DB06956
0.4818 Danusertib DB11778
0.4591 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE DB07495
0.4506 Apixaban DB06605
0.4449 Surinabant DB13070
0.4427 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole DB03490
0.4397 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE DB07618
0.4298 SLx-4090 DB05678
0.4273 N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE DB07010
0.4247 Rimonabant DB06155
0.4244 BMS-908662 DB12854
0.4235 AKI-001 DB07266
0.4195 N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide DB08133
0.4170 (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE DB07264