iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 316

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2ccccc2Br)CC1
  • InChi: 
    InChI=1S/C38H45BrF3N7O4S3/c1-47(2)18-14-28(25-54-30-9-4-3-5-10-30)45-34-13-12-31(22-36(34)55(50,51)38(40,41)42)56(52,53)46-37-32-17-21-49(24-35(32)43-26-44-37)29-15-19-48(20-16-29)23-27-8-6-7-11-33(27)39/h3-13,22,26,28-29,45H,14-21,23-25H2,1-2H3,(H,43,44,46)/t28-/m1/s1
  • InChiKey: 
    KKXQWLOSHVGUGR-MUUNZHRXSA-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. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 895.18 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 5.30
TPSA 127.84
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 7 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.30
Ta Structure Name Drugbank ID
0.4712 Navitoclax DB12340
0.4060 Sulfaisodimidine DB13283
0.3883 GDC-0349 DB13072
0.3838 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
0.3775 Sulfametomidine DB13485
0.3679 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3636 Presatovir DB12165
0.3512 Quinupristin DB01369
0.3466 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.3463 Gemigliptin DB12412
0.3456 PF-232798 DB14813
0.3445 Omidenepag isopropyl DB15071
0.3439 Ziresovir DB15145
0.3432 Elismetrep DB15287
0.3429 Sulfacytine DB01298