iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 146

Identifiers

  • Canonical SMILES: 
    OC[C@H](O)CNC(=O)c1cc(Cl)c(O)c(c1)S(=O)(=O)N(Cc1ccc(F)cc1)Cc1cccc(c1)-c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C30H27Cl2FN2O6S/c31-24-8-6-21(7-9-24)22-3-1-2-20(12-22)17-35(16-19-4-10-25(33)11-5-19)42(40,41)28-14-23(13-27(32)29(28)38)30(39)34-15-26(37)18-36/h1-14,26,36-38H,15-18H2,(H,34,39)/t26-/m1/s1
  • InChiKey: 
    KFLWIFKKERBPQE-AREMUKBSSA-N

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. 214

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.79 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 632.10 g/mol
HBA 8
HBD 4
HBA + HBD 12
AlogP 4.92
TPSA 127.17
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 214 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.74
WO2009152082 214 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.79
Ta Structure Name Drugbank ID
0.5657 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4655 Clorexolone DB13617
0.4570 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4546 ABT-639 DB15055
0.4527 Tonabersat DB06578
0.4497 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.4412 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.4394 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid DB03207
0.4382 Xipamide DB13803
0.4313 Repinotan DB06506
0.4308 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB07747
0.4278 Sp-722 DB04503
0.4259 Avagacestat DB11893
0.4203 {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID DB07999
0.4200 SP-876 DB03558