iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 886

Identifiers

  • Canonical SMILES: 
    FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)Nc1nnc2CCCN(CCn12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C46H54ClF3N8O5S3/c47-36-14-12-34(13-15-36)41-10-5-4-7-35(41)32-56-23-19-38(20-24-56)57-21-6-11-44-52-53-45(58(44)26-25-57)54-66(61,62)40-16-17-42(43(31-40)65(59,60)46(48,49)50)51-37(18-22-55-27-29-63-30-28-55)33-64-39-8-2-1-3-9-39/h1-5,7-10,12-17,31,37-38,51H,6,11,18-30,32-33H2,(H,53,54)/t37-/m1/s1
  • InChiKey: 
    NLFKRXQLNYARFY-DIPNUNPCSA-N

External links


168318037

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. 92

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.71 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 986.30 g/mol
HBA 13
HBD 2
HBA + HBD 15
AlogP 5.81
TPSA 142.00
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 92 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.71
Ta Structure Name Drugbank ID
0.5206 Navitoclax DB12340
0.3595 Elobixibat DB12486
0.3590 Lenacapavir DB15673
0.3495 Anatibant DB05038
0.3482 Neladenoson bialanate DB13138
0.3466 Quinupristin DB01369
0.3429 Presatovir DB12165
0.3368 Venetoclax DB11581
0.3357 Nelfinavir DB00220
0.3351 Birabresib DB15189
0.3344 GSK-1292263 DB12627
0.3333 CE-326597 DB12694
0.3323 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
0.3300 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3289 RO-6870810 DB15151