iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2010

Identifiers

  • Canonical SMILES: 
    Cc1ccc2[nH]c(=O)c(C=NNC(=O)c3ccccc3)c(O)c2c1
  • IUPAC name: 
    N'-[(4-hydroxy-6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methylidene]benzohydrazide
  • InChi: 
    InChI=1S/C18H15N3O3/c1-11-7-8-15-13(9-11)16(22)14(18(24)20-15)10-19-21-17(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,21,23)(H2,20,22,24)
  • InChiKey: 
    JRBBXIJONXOZOV-UHFFFAOYSA-N

External links


3575400

External search

Bibliography (1)

Publication Name
Tan Zongqing, Wortman Matthew, Dillehay Kelsey L., Seibel William L., Evelyn Chris R., Smith Shanna J., Malkas Linda H., Zheng Yi, Lu Shan, Dong Zhongyun. . Small-Molecule Targeting of Proliferating Cell Nuclear Antigen Chromatin Association Inhibits Tumor Cell Growth Molecular Pharmacology. PCNA-I6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 321.11 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 2.06
TPSA 93.62
RB 3
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 0 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
Ta Structure Name Drugbank ID
0.5809 N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE DB07445
0.5397 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE DB08034
0.5318 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide DB06949
0.5116 3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07044
0.5116 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07098
0.5038 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide DB06978
0.5000 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07097
0.4853 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB06950
0.4452 Roquinimex DB11366
0.4258 Tegaserod DB01079
0.4220 Paquinimod DB13118
0.4157 Nifuroxazide DB13855
0.4138 Tasquinimod DB05861
0.4103 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE DB07871
0.4065 PF-477736 DB12611