iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 354

Identifiers

  • Canonical SMILES: 
    FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)Nc1ncnc2CN(Cc12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • IUPAC name: 
    N-[6-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
  • InChi: 
    InChI=1S/C45H49ClF3N7O5S3/c46-34-12-10-32(11-13-34)39-9-5-4-6-33(39)27-55-20-17-36(18-21-55)56-28-40-42(29-56)50-31-51-44(40)53-64(59,60)38-14-15-41(43(26-38)63(57,58)45(47,48)49)52-35(16-19-54-22-24-61-25-23-54)30-62-37-7-2-1-3-8-37/h1-15,26,31,35-36,52H,16-25,27-30H2,(H,50,51,53)/t35-/m1/s1
  • InChiKey: 
    MYHAQJLZUQAAHG-PGUFJCEWSA-N

External links


51039416
CHEMBL2322029

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. 72

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.01 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 955.26 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 6.10
TPSA 137.07
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 72 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.01
Ta Structure Name Drugbank ID
0.5382 Navitoclax DB12340
0.3875 Sulfaisodimidine DB13283
0.3871 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3842 Presatovir DB12165
0.3785 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
0.3741 Talotrexin DB06178
0.3735 Sparsentan DB12548
0.3713 Quinupristin DB01369
0.3670 Omidenepag isopropyl DB15071
0.3646 GDC-0349 DB13072
0.3623 TAK-901 DB12756
0.3605 Elobixibat DB12486
0.3561 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07689
0.3561 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07765
0.3560 Danusertib DB11778