iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1299

Identifiers

  • Canonical SMILES: 
    CC(C)c1cc(C(=O)Nc2ccccc2)c(O)c(O)c1O
  • IUPAC name: 
    2,3,4-trihydroxy-N-phenyl-5-propan-2-ylbenzamide
  • InChi: 
    InChI=1S/C16H17NO4/c1-9(2)11-8-12(14(19)15(20)13(11)18)16(21)17-10-6-4-3-5-7-10/h3-9,18-20H,1-2H3,(H,17,21)
  • InChiKey: 
    HMVKMSUSFWLQLX-UHFFFAOYSA-N

External links


16090303
CHEMBL214839
17248916

External search

Bibliography (1)

Publication Name
Wang G, Nikolovska-Coleska Z, Yang CY, Wang R, Tang G, Guo J, Shangary S, Qiu S, Gao W, Yang D, Meagher J, Stuckey J, Krajewski K, Jiang S, Roller PP, Abaan HO, Tomita Y, Wang S. . Structure-based design of potent small-molecule inhibitors of anti-apoptotic Bcl-2 proteins. Journal of medicinal chemistry. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 4.62 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 287.12 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 3.40
TPSA 89.79
RB 3
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
17034116 2 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 4.62
Ta Structure Name Drugbank ID
0.6289 N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide DB07695
0.6122 N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE DB07212
0.5686 Bromochlorosalicylanilide DB13696
0.5660 Onalespib DB06306
0.5567 N-(3,5-dibromo-4-hydroxyphenyl)benzamide DB08104
0.5490 GTX-758 DB14969
0.5392 N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide DB07693
0.5390 IRX-5183 DB05653
0.5345 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide DB07625
0.5341 CP1-1189 DB12311
0.5339 N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE DB06857
0.5333 6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine DB01977
0.5222 Tacedinaline DB12291
0.5217 6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine DB02398
0.5172 6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER DB07074