iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1280

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1Cl)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1nc(nc2CN(CCc12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1)C(F)(F)F
  • InChi: 
    InChI=1S/C45H47Cl2F6N7O4S3/c1-58(2)21-17-32(28-65-40-10-6-5-9-37(40)47)54-38-16-15-34(25-41(38)66(61,62)45(51,52)53)67(63,64)57-42-36-20-24-60(27-39(36)55-43(56-42)44(48,49)50)33-18-22-59(23-19-33)26-30-7-3-4-8-35(30)29-11-13-31(46)14-12-29/h3-16,25,32-33,54H,17-24,26-28H2,1-2H3,(H,55,56,57)/t32-/m1/s1
  • InChiKey: 
    FNRCIXMWIGGAPP-JGCGQSQUSA-N

External links


88540231

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. 33

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 1029.21 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 8.96
TPSA 127.84
RB 17
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 33 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.14
Ta Structure Name Drugbank ID
0.4669 Navitoclax DB12340
0.4072 GDC-0349 DB13072
0.3945 Sulfaisodimidine DB13283
0.3803 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
0.3696 Presatovir DB12165
0.3588 Gemigliptin DB12412
0.3564 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3505 BMS-919373 DB15047
0.3502 Bleomycin DB00290
0.3491 Sulfametomidine DB13485
0.3489 Sparsentan DB12548
0.3481 Vintafolide DB05168
0.3464 Quinupristin DB01369
0.3441 Lenacapavir DB15673
0.3430 Tasosartan DB01349