iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1477

Identifiers

  • Canonical SMILES: 
    C[C@H]1C[C@H](CCN1Cc1ccccc1-c1ccc(Cl)cc1)N1CCc2c(C1)ncnc2NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)N(=O)=O
  • IUPAC name: 
    N-[7-[(2S)-1-[[2-(4-chlorophenyl)phenyl]methyl]-2-methylpiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
  • InChi: 
    InChI=1S/C44H51ClN8O4S2/c1-31-25-36(20-23-51(31)27-33-9-7-8-12-39(33)32-13-15-34(45)16-14-32)52-24-21-40-42(28-52)46-30-47-44(40)49-59(56,57)38-17-18-41(43(26-38)53(54)55)48-35(19-22-50(2)3)29-58-37-10-5-4-6-11-37/h4-18,26,30-31,35-36,48H,19-25,27-29H2,1-3H3,(H,46,47,49)/t31-,35+,36-/m0/s1
  • InChiKey: 
    UTJLAPPYABGNIH-NUHNATIRSA-N

External links


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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. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.21 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 854.32 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 6.88
TPSA 139.52
RB 15
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 3 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.21
Ta Structure Name Drugbank ID
0.4164 Navitoclax DB12340
0.4075 GDC-0349 DB13072
0.4000 Sulfaisodimidine DB13283
0.3933 Presatovir DB12165
0.3743 Sparsentan DB12548
0.3720 Quinupristin DB01369
0.3718 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.3712 Venetoclax DB11581
0.3699 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
0.3684 Tianeptine DB09289
0.3664 PF-03814735 DB13059
0.3636 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3604 Lenacapavir DB15673
0.3586 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE DB07666
0.3584 Tasosartan DB01349