iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1055

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(F)cc2)CC1
  • IUPAC name: 
    4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[1-[[2-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide
  • InChi: 
    InChI=1S/C44H49F4N7O4S3/c1-53(2)22-18-34(29-60-36-9-4-3-5-10-36)51-40-17-16-37(26-42(40)61(56,57)44(46,47)48)62(58,59)52-43-39-21-25-55(28-41(39)49-30-50-43)35-19-23-54(24-20-35)27-32-8-6-7-11-38(32)31-12-14-33(45)15-13-31/h3-17,26,30,34-35,51H,18-25,27-29H2,1-2H3,(H,49,50,52)/t34-/m1/s1
  • InChiKey: 
    USXDUYSDVSFPGC-UUWRZZSWSA-N

External links


51042006

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. 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 911.29 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 6.25
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 5 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.60
Ta Structure Name Drugbank ID
0.4686 Navitoclax DB12340
0.3972 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
0.3966 GDC-0349 DB13072
0.3926 Sulfaisodimidine DB13283
0.3652 Sparsentan DB12548
0.3633 PF-232798 DB14813
0.3574 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE DB07666
0.3552 Sulfametomidine DB13485
0.3548 Quinupristin DB01369
0.3529 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3527 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE DB08164
0.3523 TAK-901 DB12756
0.3510 Presatovir DB12165
0.3495 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine DB08099
0.3423 BMS-919373 DB15047