iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1505

Identifiers

  • Canonical SMILES: 
    CC(C)CN(Cc1cc(Cl)cc(CN(CC(C)C)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1)S(=O)(=O)c1cccnc1
  • IUPAC name: 
    N-[[3-chloro-5-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-(2-methylpropyl)pyridine-3-sulfonamide
  • InChi: 
    InChI=1S/C27H32Cl3N3O5S2/c1-18(2)14-32(39(35,36)24-6-5-7-31-13-24)16-20-8-21(10-22(28)9-20)17-33(15-19(3)4)40(37,38)26-12-23(29)11-25(30)27(26)34/h5-13,18-19,34H,14-17H2,1-4H3
  • InChiKey: 
    ULOPBORZMUGTSP-UHFFFAOYSA-N

External links


44594685

External search

Bibliography (1)

Publication Name
Kyoung S. Kim, Robert M. Borzilleri, Zhen-Wei Cai, Kap-Sun Yeung, Bristol-Myers Squibb Company. . Hydroxyphenylsulfonamides as antiapoptotic bcl inhibitors None. 15

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 8.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 647.08 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 6.31
TPSA 107.88
RB 10
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2009152082 15 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.00
WO2009152082 15 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.00
Ta Structure Name Drugbank ID
0.5817 Evatanepag DB12022
0.5354 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.5087 Taprenepag DB12623
0.5086 CGS-27023 DB07556
0.4570 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE DB07568
0.4551 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide DB08211
0.4518 Sulfabenzamide DB09355
0.4500 5-(2-methylpiperazine-1-sulfonyl)isoquinoline DB07996
0.4494 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE DB07876
0.4477 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4463 (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE DB07583
0.4460 Fasudil DB08162
0.4439 Avagacestat DB11893
0.4438 ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE DB07947
0.4340 Hydroxyfasudil DB04707