iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 22

Identifiers

  • Canonical SMILES: 
    Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O)c(Cl)c1
  • IUPAC name: 
    (2S)-2-[(4-amino-2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
  • InChi: 
    InChI=1S/C18H16ClN3O3/c19-14-8-11(20)5-6-13(14)17(23)22-16(18(24)25)7-10-9-21-15-4-2-1-3-12(10)15/h1-6,8-9,16,21H,7,20H2,(H,22,23)(H,24,25)/t16-/m0/s1
  • InChiKey: 
    JBIMMGGXACSHDI-INIZCTEOSA-N

External links


44305032
CHEMBL293608
23155887

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. 50

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 5.70 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 357.09 g/mol
HBA 6
HBD 5
HBA + HBD 11
AlogP 2.36
TPSA 108.21
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 50 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.70
Ta Structure Name Drugbank ID
0.6985 Golotimod DB05475
0.6934 Rebamipide DB11656
0.6857 Oglufanide DB05779
0.6774 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.6591 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.6441 D-Tryptophan DB03225
0.6441 Tryptophan DB00150
0.6423 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.6408 Gramicidin D DB00027
0.6343 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.6290 Beta-Hydroxytryptophane DB04159
0.6240 Oxitriptan DB02959
0.6118 Somatoprim DB12777
0.6111 Indoximod DB12827
0.6094 5-fluorotryptophan DB03314