iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1470

Identifiers

  • Canonical SMILES: 
    NC(=O)C[C@H](NC(=O)c1ccccc1Br)C(O)=O
  • IUPAC name: 
    4-amino-2-[(2-bromobenzoyl)amino]-4-oxobutanoic acid
  • InChi: 
    InChI=1S/C11H11BrN2O4/c12-7-4-2-1-3-6(7)10(16)14-8(11(17)18)5-9(13)15/h1-4,8H,5H2,(H2,13,15)(H,14,16)(H,17,18)/t8-/m0/s1
  • InChiKey: 
    YAGCWDMDFGMAMA-QMMMGPOBSA-N

External links


25775491
CHEMBL269064
23108078

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. 59

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 5.97 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 313.99 g/mol
HBA 6
HBD 4
HBA + HBD 10
AlogP 0.41
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 59 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.97
Ta Structure Name Drugbank ID
0.6375 N-BENZOYL-D-ALANINE DB08508
0.5981 Danegaptide DB11821
0.5876 N-Succinyl Phenylglycine DB03299
0.5843 3-(Benzoylamino)-L-Alanine DB03992
0.5581 Aminohippuric acid DB00345
0.5568 m-Hydroxyhippuric acid DB07069
0.5534 Proglumide DB13431
0.5444 Iodohippuric acid DB15445
0.5417 2,3,-Dihydroxybenzoylserine DB02710
0.5385 Iodohippurate sodium I-131 DB09382
0.5275 Alrestatin DB02020
0.5225 N-{4-[(Carboxymethyl)carbamoyl]benzoyl}-L-valyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-3-pentanyl]-L-prolinamide DB03702
0.5192 N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide DB07316
0.5143 [N-(3-dibenzylcarbamoyl-oxiranecarbonyl)-hydrazino]-acetic acid DB08229
0.5000 N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE DB08082