iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2016

Identifiers

  • Canonical SMILES: 
    Brc1ccc(cc1)-c1n[nH]c2C(=O)N(C(c12)c1ccc(cc1)N(=O)=O)c1cccc(c1)-c1nnn[nH]1
  • IUPAC name: 
    3-(4-bromophenyl)-4-(4-nitrophenyl)-5-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-one
  • InChi: 
    InChI=1S/C24H15BrN8O3/c25-16-8-4-13(5-9-16)20-19-21(27-26-20)24(34)32(22(19)14-6-10-17(11-7-14)33(35)36)18-3-1-2-15(12-18)23-28-30-31-29-23/h1-12,22H,(H,26,27)(H,28,29,30,31)
  • InChiKey: 
    XHFWXANQTJGHAF-UHFFFAOYSA-N

External links


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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. 37

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 4.48 Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 542.05 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 4.71
TPSA 146.37
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 37

Biochemical assay GST–PMA2-CT66–GFP–T14-3c pEC50 (half maximal effective concentration, -log10) 4.48
Ta Structure Name Drugbank ID
0.4598 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE DB07618
0.4595 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID DB07320
0.4556 Danusertib DB11778
0.4525 N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE DB06956
0.4498 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE DB07495
0.4375 Surinabant DB13070
0.4255 N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE DB07010
0.4219 SLx-4090 DB05678
0.4187 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole DB03490
0.4157 (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE DB07264
0.4144 N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE DB06877
0.4113 AKI-001 DB07266
0.4109 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione DB07507
0.4104 Apixaban DB06605
0.4068 Indiplon DB12590