iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 140

Identifiers

  • Canonical SMILES: 
    Oc1c(Cl)cc(Cl)cc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1ccc(cc1)C(=O)N1CCN(CC1)c1cnccn1
  • IUPAC name: 
    3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-N-[[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
  • InChi: 
    InChI=1S/C29H26Cl2FN5O4S/c30-23-15-25(31)28(38)26(16-23)42(40,41)37(19-21-3-7-24(32)8-4-21)18-20-1-5-22(6-2-20)29(39)36-13-11-35(12-14-36)27-17-33-9-10-34-27/h1-10,15-17,38H,11-14,18-19H2
  • InChiKey: 
    MXHCHTYGBFEAAC-UHFFFAOYSA-N

External links


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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. 140

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.18 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 629.11 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 4.72
TPSA 106.94
RB 7
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 140 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.18
WO2009152082 140 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.76
Ta Structure Name Drugbank ID
0.4474 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4421 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4258 Sulfabenzamide DB09355
0.4257 ABT-639 DB15055
0.4128 Avagacestat DB11893
0.4097 Pilaralisib DB11772
0.4089 Taprenepag DB12623
0.4070 4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE DB08495
0.4059 Delavirdine DB00705
0.4053 Evatanepag DB12022
0.4052 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.4051 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180
0.4051 Saccharin DB12418
0.4051 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide DB02221
0.4039 3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE DB08487