iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 500

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)c1cccc(Cl)c1
  • InChi: 
    InChI=1S/C37H42ClN5O6S2/c1-41(2)21-18-30(26-50-32-10-5-4-6-11-32)39-34-17-16-33(25-35(34)43(45)46)51(47,48)40-36(44)27-12-14-31(15-13-27)42-22-19-37(49-3,20-23-42)28-8-7-9-29(38)24-28/h4-17,24-25,30,39H,18-23,26H2,1-3H3,(H,40,44)/t30-/m1/s1
  • InChiKey: 
    IHYAHFCXVJTLBS-SSEXGKCCSA-N

External links


168317911

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. 8g

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.30 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 8g BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.74
17256834 8g B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.30
Ta Structure Name Drugbank ID
0.5485 Navitoclax DB12340
0.5000 Venetoclax DB11581
0.4615 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.4298 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.4089 (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE DB07583
0.4034 VX-659 DB15177
0.4027 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4022 Anatibant DB05038
0.4018 Capivasertib DB12218
0.4008 Zafirlukast DB00549
0.3992 S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate DB08494
0.3983 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3967 Sulfabenzamide DB09355
0.3967 SC-74020 DB01630
0.3910 Repinotan DB06506