iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1241

Identifiers

  • Canonical SMILES: 
    COC1(CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)N(=O)=O)c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C37H42ClN5O6S2/c1-41(2)22-19-30(26-50-32-7-5-4-6-8-32)39-34-18-17-33(25-35(34)43(45)46)51(47,48)40-36(44)27-9-15-31(16-10-27)42-23-20-37(49-3,21-24-42)28-11-13-29(38)14-12-28/h4-18,25,30,39H,19-24,26H2,1-3H3,(H,40,44)/t30-/m1/s1
  • InChiKey: 
    SXHSAODSIDBGOK-SSEXGKCCSA-N

External links


168317813

External search

Bibliography (1)

Publication Name
Bruncko M, Oost TK, Belli BA, Ding H, Joseph MK, Kunzer A, Martineau D, McClellan WJ, Mitten M, Ng SC, Nimmer PM, Oltersdorf T, Park CM, Petros AM, Shoemaker AR, Song X, Wang X, Wendt MD, Zhang H, Fesik SW, Rosenberg SH, Elmore SW. . Studies leading to potent, dual inhibitors of Bcl-2 and Bcl-xL. Journal of medicinal chemistry. 8h

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.05 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 751.23 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 5.77
TPSA 136.80
RB 14
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
17256834 8h BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.57
17256834 8h B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.05
Ta Structure Name Drugbank ID
0.5623 Navitoclax DB12340
0.5120 Venetoclax DB11581
0.4639 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.4317 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.4170 (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE DB07583
0.4159 Capivasertib DB12218
0.4046 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4037 Anatibant DB05038
0.4008 S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate DB08494
0.4000 VX-659 DB15177
0.3989 Sulfabenzamide DB09355
0.3983 SC-74020 DB01630
0.3969 Zafirlukast DB00549
0.3941 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3926 Repinotan DB06506