iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1100

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)c1ccccc1Cl
  • InChi: 
    InChI=1S/C37H42ClN5O6S2/c1-41(2)22-19-28(26-50-30-9-5-4-6-10-30)39-34-18-17-31(25-35(34)43(45)46)51(47,48)40-36(44)27-13-15-29(16-14-27)42-23-20-37(49-3,21-24-42)32-11-7-8-12-33(32)38/h4-18,25,28,39H,19-24,26H2,1-3H3,(H,40,44)/t28-/m1/s1
  • InChiKey: 
    FNTVQNGVYYXLQU-MUUNZHRXSA-N

External links


168317879

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. 8f

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 8f BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.00
17256834 8f B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.30
Ta Structure Name Drugbank ID
0.5444 Navitoclax DB12340
0.5017 Venetoclax DB11581
0.4568 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.4261 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.4148 Anatibant DB05038
0.4015 Fasitibant DB15646
0.3991 (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE DB07583
0.3991 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3983 Capivasertib DB12218
0.3959 VX-659 DB15177
0.3958 S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate DB08494
0.3939 Relcovaptan DB13929
0.3935 Pipotiazine DB01621
0.3934 SC-74020 DB01630
0.3925 Sulfabenzamide DB09355