iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1398

Identifiers

  • Canonical SMILES: 
    C[C@H]1C[C@H](CCN1Cc1ccccc1-c1ccc(Cl)cc1)N1CCn2c(C1)nnc2NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F
  • InChi: 
    InChI=1S/C45H52ClF3N8O5S3/c1-32-27-37(18-20-55(32)29-34-7-5-6-10-40(34)33-11-13-35(46)14-12-33)56-21-22-57-43(30-56)51-52-44(57)53-65(60,61)39-15-16-41(42(28-39)64(58,59)45(47,48)49)50-36(17-19-54-23-25-62-26-24-54)31-63-38-8-3-2-4-9-38/h2-16,28,32,36-37,50H,17-27,29-31H2,1H3,(H,52,53)/t32-,36+,37-/m0/s1
  • InChiKey: 
    WAAMDKGZEGUFBD-ZTTBVOJYSA-N

External links


168317977

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. 96

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.84 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 972.29 g/mol
HBA 13
HBD 2
HBA + HBD 15
AlogP 5.73
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 96 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.84
Ta Structure Name Drugbank ID
0.5481 Navitoclax DB12340
0.3895 Quinupristin DB01369
0.3819 Presatovir DB12165
0.3719 Danusertib DB11778
0.3678 Lenacapavir DB15673
0.3634 Elobixibat DB12486
0.3581 Venetoclax DB11581
0.3446 Neladenoson bialanate DB13138
0.3413 Anatibant DB05038
0.3404 Virginiamycin S1 DB04805
0.3403 Nelfinavir DB00220
0.3396 Omidenepag isopropyl DB15071
0.3376 Fenebrutinib DB14785
0.3370 Nelivaptan DB12643
0.3355 SC-74020 DB01630