iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1317

Identifiers

  • Canonical SMILES: 
    CO[C@@]1(Cc2ccccc2-c2ccc(Cl)cc2)CC[C@@H](CC1)N1CCc2c(C1)ncnc2NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F
  • InChi: 
    InChI=1S/C46H52ClF3N6O5S3/c1-55(2)25-21-35(30-62-37-10-5-4-6-11-37)53-41-18-17-38(27-43(41)63(57,58)46(48,49)50)64(59,60)54-44-40-22-26-56(29-42(40)51-31-52-44)36-19-23-45(61-3,24-20-36)28-33-9-7-8-12-39(33)32-13-15-34(47)16-14-32/h4-18,27,31,35-36,53H,19-26,28-30H2,1-3H3,(H,51,52,54)/t35-,36-,45-/m1/s1
  • InChiKey: 
    PPXWTTWYTKMGGB-NLXQXZJJSA-N

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. 60

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.20 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 956.28 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 8.22
TPSA 133.83
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 60 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.20
Ta Structure Name Drugbank ID
0.5062 Navitoclax DB12340
0.3834 GDC-0349 DB13072
0.3800 Quinupristin DB01369
0.3791 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
0.3778 Vintafolide DB05168
0.3654 Metoserpate DB11530
0.3651 PF-232798 DB14813
0.3647 Presatovir DB12165
0.3642 Tianeptine DB09289
0.3639 Rivipansel DB12778
0.3626 BMS-214662 DB12234
0.3612 Sulfaisodimidine DB13283
0.3605 Venetoclax DB11581
0.3584 Bleomycin DB00290
0.3581 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585