iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2009

Identifiers

  • Canonical SMILES: 
    Oc1c(C(=O)NNS(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]c2ccccc12
  • IUPAC name: 
    N'-(4-chlorobenzenesulfonyl)-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbohydrazide
  • InChi: 
    InChI=1S/C16H12ClN3O5S/c17-9-5-7-10(8-6-9)26(24,25)20-19-16(23)13-14(21)11-3-1-2-4-12(11)18-15(13)22/h1-8,20H,(H,19,23)(H2,18,21,22)
  • InChiKey: 
    RCPRMNUWCYQCHP-UHFFFAOYSA-N

External links


1087426

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-I5

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 393.02 g/mol
HBA 8
HBD 4
HBA + HBD 12
AlogP 1.25
TPSA 124.63
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
0.4850 Roquinimex DB11366
0.4807 Laquinimod DB06685
0.4674 Paquinimod DB13118
0.4301 N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE DB07544
0.4286 Tasquinimod DB05861
0.4180 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4115 Velusetrag DB12702
0.4056 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide DB08659
0.4028 PRX-03140 DB05596
0.4023 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE DB07871
0.4009 GSK-364735 DB13119
0.3970 1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE DB08791
0.3956 Ivacaftor DB08820
0.3956 Deutivacaftor DB15141
0.3944 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE DB07867