iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1434

Identifiers

  • Canonical SMILES: 
    C[C@H](N1CCC(CC1)N1CCc2c(C1)ncnc2NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2Cl)c(c1)S(=O)(=O)C(F)(F)F)c1ccccc1-c1ccc(Cl)cc1
  • IUPAC name: 
    N-[7-[1-[1-[2-(4-chlorophenyl)phenyl]ethyl]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/C45H50Cl2F3N7O4S3/c1-30(36-8-4-5-9-37(36)31-12-14-32(46)15-13-31)56-23-19-34(20-24-56)57-25-21-38-41(27-57)51-29-52-44(38)54-64(60,61)35-16-17-40(43(26-35)63(58,59)45(48,49)50)53-33(18-22-55(2)3)28-62-42-11-7-6-10-39(42)47/h4-17,26,29-30,33-34,53H,18-25,27-28H2,1-3H3,(H,51,52,54)/t30-,33+/m0/s1
  • InChiKey: 
    CIWKIKZWHSFYHL-BZKUTMRRSA-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. 29

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.14 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 975.24 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 7.67
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 29 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.14
Ta Structure Name Drugbank ID
0.4937 Navitoclax DB12340
0.3959 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
0.3816 GDC-0349 DB13072
0.3800 Sulfaisodimidine DB13283
0.3706 Presatovir DB12165
0.3623 Quinupristin DB01369
0.3618 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3584 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine DB08099
0.3525 Tianeptine DB09289
0.3507 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.3482 BMS-214662 DB12234
0.3482 Nelivaptan DB12643
0.3478 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE DB07666
0.3472 Lenacapavir DB15673
0.3465 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673