iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1026

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2CN(CCc12)[C@H]1CCN(Cc2ccccc2-c2ccc(Cl)cc2)C[C@@H]1F
  • InChi: 
    InChI=1S/C44H48ClF4N7O4S3/c1-54(2)21-18-33(28-61-34-9-4-3-5-10-34)52-39-17-16-35(24-42(39)62(57,58)44(47,48)49)63(59,60)53-43-37-19-23-56(27-40(37)50-29-51-43)41-20-22-55(26-38(41)46)25-31-8-6-7-11-36(31)30-12-14-32(45)15-13-30/h3-17,24,29,33,38,41,52H,18-23,25-28H2,1-2H3,(H,50,51,53)/t33-,38+,41+/m1/s1
  • InChiKey: 
    DHYJRDDPIRPKOP-DOMFRNPMSA-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. 66

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.44 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 945.26 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 6.96
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 66 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.44
Ta Structure Name Drugbank ID
0.4844 Navitoclax DB12340
0.3861 GDC-0349 DB13072
0.3818 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
0.3800 Sulfaisodimidine DB13283
0.3759 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3666 Presatovir DB12165
0.3555 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3550 Gemigliptin DB12412
0.3545 Quinupristin DB01369
0.3531 Sparsentan DB12548
0.3496 Sulfametomidine DB13485
0.3482 BMS-214662 DB12234
0.3443 Lenacapavir DB15673
0.3426 TAK-901 DB12756
0.3417 N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide DB01967