iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 399

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1Cl)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
  • IUPAC name: 
    N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
  • InChi: 
    InChI=1S/C46H56Cl2F3N7O4S3/c1-45(2)20-15-32(38(26-45)31-9-11-33(47)12-10-31)27-57-22-17-35(18-23-57)58-24-19-37-41(28-58)52-30-53-44(37)55-65(61,62)36-13-14-40(43(25-36)64(59,60)46(49,50)51)54-34(16-21-56(3)4)29-63-42-8-6-5-7-39(42)48/h5-14,25,30,34-35,54H,15-24,26-29H2,1-4H3,(H,52,53,55)/t34-/m1/s1
  • InChiKey: 
    MURWMFYCSWNAJE-UUWRZZSWSA-N

External links


51042426

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. 28

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.36 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 993.29 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 7.91
TPSA 127.84
RB 16
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 28 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.36
Ta Structure Name Drugbank ID
0.6129 Navitoclax DB12340
0.4220 Venetoclax DB11581
0.3754 Presatovir DB12165
0.3739 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE DB08039
0.3633 Vintafolide DB05168
0.3618 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol DB08448
0.3586 Cyclothiazide DB00606
0.3562 Quinupristin DB01369
0.3526 Henatinib DB13019
0.3520 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
0.3503 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID DB07323
0.3485 GDC-0349 DB13072
0.3460 Tianeptine DB09289
0.3454 Sulfaisodimidine DB13283
0.3447 Vinorelbine DB00361