iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1059

Identifiers

  • Canonical SMILES: 
    CC(C)CN(Cc1cccc(CN(Cc2ccc(cc2)-c2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1)C(=O)c1nc2ccccc2s1
  • IUPAC name: 
    N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)-1,3-benzothiazole-2-carboxamide
  • InChi: 
    InChI=1S/C39H34Cl2FN3O4S2/c1-25(2)21-44(39(47)38-43-34-8-3-4-9-35(34)50-38)22-27-6-5-7-28(18-27)24-45(51(48,49)36-20-31(40)19-33(41)37(36)46)23-26-10-12-29(13-11-26)30-14-16-32(42)17-15-30/h3-20,25,46H,21-24H2,1-2H3
  • InChiKey: 
    ADGWCKMQPHRHBI-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. 191

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.96 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 761.14 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 9.95
TPSA 90.81
RB 11
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 191 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.96
WO2009152082 191 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.28
Ta Structure Name Drugbank ID
0.4664 IDD552 DB02834
0.4297 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE DB06986
0.4242 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE DB07605
0.4182 N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE DB07629
0.4182 N-((1R,2R)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE DB07630
0.4138 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide DB08211
0.4066 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE DB08426
0.4024 Avagacestat DB11893
0.4017 PF-00356231 DB03367
0.4007 Anatibant DB05038
0.3992 CGS-27023 DB07556
0.3961 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3934 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE DB07568
0.3931 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide DB06969
0.3919 RPR131247 DB02744