iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1483

Identifiers

  • Canonical SMILES: 
    NC(=O)C[C@H](NC(=O)c1c(F)cccc1F)C(O)=O
  • IUPAC name: 
    (2S)-4-amino-2-[(2,6-difluorobenzoyl)amino]-4-oxobutanoic acid
  • InChi: 
    InChI=1S/C11H10F2N2O4/c12-5-2-1-3-6(13)9(5)10(17)15-7(11(18)19)4-8(14)16/h1-3,7H,4H2,(H2,14,16)(H,15,17)(H,18,19)/t7-/m0/s1
  • InChiKey: 
    XFAPJIVRXVFTKU-ZETCQYMHSA-N

External links


28160607
CHEMBL61015
23155977

External search

Bibliography (1)

Publication Name
Burdick DJ, Marsters JC, Aliagas-Martin I, Stanley M, Beresini M, Clark K, McDowell RS, Gadek TR. . N-Benzoyl amino acids as ICAM/LFA-1 inhibitors. Part 2: structure-activity relationship of the benzoyl moiety. Bioorganic & medicinal chemistry letters. 62

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.64 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 272.06 g/mol
HBA 6
HBD 4
HBA + HBD 10
AlogP -0.07
TPSA 109.49
RB 5
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
15080978 62 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.64
Ta Structure Name Drugbank ID
0.6145 N-BENZOYL-D-ALANINE DB08508
0.5963 Danegaptide DB11821
0.5824 3-(Benzoylamino)-L-Alanine DB03992
0.5545 N-Succinyl Phenylglycine DB03299
0.5435 Iodohippuric acid DB15445
0.5393 Aminohippuric acid DB00345
0.5385 m-Hydroxyhippuric acid DB07069
0.5377 Proglumide DB13431
0.5376 Iodohippurate sodium I-131 DB09382
0.5269 Alrestatin DB02020
0.5252 2,3,-Dihydroxybenzoylserine DB02710
0.5221 N-{4-[(Carboxymethyl)carbamoyl]benzoyl}-L-valyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-3-pentanyl]-L-prolinamide DB03702
0.5096 (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide DB07737
0.5047 N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide DB07316
0.5000 (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide DB07736