iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1507

Identifiers

  • Canonical SMILES: 
    NC(=O)C[C@H](NC(=O)c1c(F)cccc1Cl)C(O)=O
  • IUPAC name: 
    (2S)-4-amino-2-[(2-chloro-6-fluorobenzoyl)amino]-4-oxobutanoic acid
  • InChi: 
    InChI=1S/C11H10ClFN2O4/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: 
    RXCDHJANJVJLRC-ZETCQYMHSA-N

External links


9838903
CHEMBL418328
8014623

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. 66

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.96 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 288.03 g/mol
HBA 6
HBD 4
HBA + HBD 10
AlogP 0.39
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 66 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.96
Ta Structure Name Drugbank ID
0.5520 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.5484 N-BENZOYL-D-ALANINE DB08508
0.5333 Danegaptide DB11821
0.5263 N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE DB08082
0.5098 3-(Benzoylamino)-L-Alanine DB03992
0.5045 N-Succinyl Phenylglycine DB03299
0.4902 Iodohippuric acid DB15445
0.4854 Iodohippurate sodium I-131 DB09382
0.4852 m-Hydroxyhippuric acid DB07069
0.4848 Aminohippuric acid DB00345
0.4786 Proglumide DB13431
0.4771 2,3,-Dihydroxybenzoylserine DB02710
0.4757 Alrestatin DB02020
0.4741 N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide DB07316
0.4733 Dexloxiglumide DB04856