iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 786

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1nc2CN(CCc2c(NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)n1)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • IUPAC name: 
    N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
  • InChi: 
    InChI=1S/C47H50ClF6N7O5S3/c48-34-12-10-32(11-13-34)39-9-5-4-6-33(39)29-60-21-17-36(18-22-60)61-23-19-40-42(30-61)56-45(46(49,50)51)57-44(40)58-69(64,65)38-14-15-41(43(28-38)68(62,63)47(52,53)54)55-35(16-20-59-24-26-66-27-25-59)31-67-37-7-2-1-3-8-37/h1-15,28,35-36,55H,16-27,29-31H2,(H,56,57,58)/t35-/m1/s1
  • InChiKey: 
    TZLZSMLLOXVZEI-PGUFJCEWSA-N

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External search

Bibliography (1)

Publication Name
Karen Miller-Moslin, Bakary-Barry Toure, Michael Scott Visser, Naeem Yusuff, Novartis Ag. . Sulfonamides as inhibitors of bcl-2 family proteins for the treatment of cancer None. 68

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.63 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 1037.26 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 7.95
TPSA 137.07
RB 17
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2011029842 68 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.63
Ta Structure Name Drugbank ID
0.5046 Navitoclax DB12340
0.4470 GDC-0349 DB13072
0.3870 Sulfaisodimidine DB13283
0.3796 Quinupristin DB01369
0.3764 Bleomycin DB00290
0.3742 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE DB06899
0.3683 Presatovir DB12165
0.3625 CH-5132799 DB13051
0.3589 Sparsentan DB12548
0.3582 Vintafolide DB05168
0.3574 Gemigliptin DB12412
0.3551 Omidenepag isopropyl DB15071
0.3550 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3525 Sulfametomidine DB13485
0.3513 Selatogrel DB15163