iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 367

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2S(C)(=O)=O)CC1
  • IUPAC name: 
    N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-methylsulfonylphenyl)methyl]piperazin-1-yl]benzamide
  • InChi: 
    InChI=1S/C37H44N6O7S3/c1-40(2)20-19-30(27-51-32-10-5-4-6-11-32)38-34-18-17-33(25-35(34)43(45)46)53(49,50)39-37(44)28-13-15-31(16-14-28)42-23-21-41(22-24-42)26-29-9-7-8-12-36(29)52(3,47)48/h4-18,25,30,38H,19-24,26-27H2,1-3H3,(H,39,44)/t30-/m1/s1
  • InChiKey: 
    KAYBFGCVDVUQHJ-SSEXGKCCSA-N

External links


16109157
CHEMBL437148
17266570

External search

Bibliography (1)

Publication Name
Bruncko M, Oost TK, Belli BA, Ding H, Joseph MK, Kunzer A, Martineau D, McClellan WJ, Mitten M, Ng SC, Nimmer PM, Oltersdorf T, Park CM, Petros AM, Shoemaker AR, Song X, Wang X, Wendt MD, Zhang H, Fesik SW, Rosenberg SH, Elmore SW. . Studies leading to potent, dual inhibitors of Bcl-2 and Bcl-xL. Journal of medicinal chemistry. 23e

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.05 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 780.24 g/mol
HBA 13
HBD 2
HBA + HBD 15
AlogP 3.96
TPSA 164.95
RB 15
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
17256834 23e BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.34
17256834 23e B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.05
Ta Structure Name Drugbank ID
0.5231 Navitoclax DB12340
0.4555 Venetoclax DB11581
0.4424 Sulfabenzamide DB09355
0.4142 Saccharin DB12418
0.4105 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.4084 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.4035 Ziresovir DB15145
0.3954 N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE DB07476
0.3930 Repinotan DB06506
0.3886 CNV-2197944 DB15229
0.3871 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide DB08211
0.3858 Thioproperazine DB01622
0.3857 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.3833 Bitopertin DB12426
0.3822 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691