iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 78

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)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/C45H48ClF6N7O4S3/c1-57(2)22-18-33(29-64-35-9-4-3-5-10-35)53-39-17-16-36(26-41(39)65(60,61)45(50,51)52)66(62,63)56-42-38-21-25-59(28-40(38)54-43(55-42)44(47,48)49)34-19-23-58(24-20-34)27-31-8-6-7-11-37(31)30-12-14-32(46)15-13-30/h3-17,26,33-34,53H,18-25,27-29H2,1-2H3,(H,54,55,56)/t33-/m1/s1
  • InChiKey: 
    GEYWUOQZYZEPCE-MGBGTMOVSA-N

External links


71720436
CHEMBL2322022

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. 67

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.38 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 995.25 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 8.40
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 67 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.38
Ta Structure Name Drugbank ID
0.4740 Navitoclax DB12340
0.4139 GDC-0349 DB13072
0.4024 Sulfaisodimidine DB13283
0.3821 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
0.3710 Presatovir DB12165
0.3649 Gemigliptin DB12412
0.3624 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3556 Sulfametomidine DB13485
0.3541 Bleomycin DB00290
0.3538 Sparsentan DB12548
0.3513 Quinupristin DB01369
0.3485 Tasosartan DB01349
0.3474 BMS-919373 DB15047
0.3462 Vintafolide DB05168
0.3460 PF-232798 DB14813