iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 264

Identifiers

  • Canonical SMILES: 
    Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
  • IUPAC name: 
    (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
  • InChi: 
    InChI=1S/C19H17ClN2O3/c1-11-5-4-7-14(20)17(11)18(23)22-16(19(24)25)9-12-10-21-15-8-3-2-6-13(12)15/h2-8,10,16,21H,9H2,1H3,(H,22,23)(H,24,25)/t16-/m0/s1
  • InChiKey: 
    PMUGSFJFKNRORH-INIZCTEOSA-N

External links


44305149
CHEMBL62651
23156050

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. 56

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.19 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 356.09 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 3.97
TPSA 82.19
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 56 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.19
Ta Structure Name Drugbank ID
0.6906 Golotimod DB05475
0.6857 Rebamipide DB11656
0.6693 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.6667 Oglufanide DB05779
0.6518 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.6349 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.6233 Gramicidin D DB00027
0.6230 D-Tryptophan DB03225
0.6230 Tryptophan DB00150
0.6220 Beta-Hydroxytryptophane DB04159
0.6172 Oxitriptan DB02959
0.6159 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.5962 Somatoprim DB12777
0.5923 Indoximod DB12827
0.5909 5-fluorotryptophan DB03314