iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1310

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2ccccc2-c2ccc(cc2)C(F)(F)F)CC1
  • IUPAC name: 
    4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide
  • InChi: 
    InChI=1S/C45H49F6N7O4S3/c1-56(2)22-18-34(29-63-36-9-4-3-5-10-36)54-40-17-16-37(26-42(40)64(59,60)45(49,50)51)65(61,62)55-43-39-21-25-58(28-41(39)52-30-53-43)35-19-23-57(24-20-35)27-32-8-6-7-11-38(32)31-12-14-33(15-13-31)44(46,47)48/h3-17,26,30,34-35,54H,18-25,27-29H2,1-2H3,(H,52,53,55)/t34-/m1/s1
  • InChiKey: 
    FUPRAOMGGOMPOI-UUWRZZSWSA-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. 99

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.43 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 961.29 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 6.97
TPSA 127.84
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 99 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.43
Ta Structure Name Drugbank ID
0.4654 Navitoclax DB12340
0.3986 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
0.3980 GDC-0349 DB13072
0.3942 Sulfaisodimidine DB13283
0.3566 Sulfametomidine DB13485
0.3554 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine DB08099
0.3545 Sparsentan DB12548
0.3542 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3536 TAK-901 DB12756
0.3510 PF-232798 DB14813
0.3498 Dirlotapide DB11399
0.3481 Presatovir DB12165
0.3480 BMS-919373 DB15047
0.3480 Quinupristin DB01369
0.3446 Tasosartan DB01349