iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 596

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1c(F)cccc1F
  • IUPAC name: 
    (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
  • InChi: 
    InChI=1S/C18H14F2N2O3/c19-12-5-3-6-13(20)16(12)17(23)22-15(18(24)25)8-10-9-21-14-7-2-1-4-11(10)14/h1-7,9,15,21H,8H2,(H,22,23)(H,24,25)/t15-/m0/s1
  • InChiKey: 
    XIVLZMACKMSZRH-HNNXBMFYSA-N

External links


44305129
CHEMBL293826
23156020

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. 53

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.34 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 344.10 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 3.13
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 53 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.34
Ta Structure Name Drugbank ID
0.7037 Golotimod DB05475
0.6829 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.6803 5-fluorotryptophan DB03314
0.6786 Oglufanide DB05779
0.6641 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.6619 Rebamipide DB11656
0.6535 4-Fluorotryptophane DB03386
0.6496 D-Tryptophan DB03225
0.6496 Tryptophan DB00150
0.6475 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.6342 Beta-Hydroxytryptophane DB04159
0.6338 Gramicidin D DB00027
0.6260 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid DB02286
0.6160 Indoximod DB12827
0.6160 Oxitriptan DB02959