iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 857

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(Br)ccc1Cl
  • IUPAC name: 
    (2S)-2-[(5-bromo-2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
  • InChi: 
    InChI=1S/C18H14BrClN2O3/c19-11-5-6-14(20)13(8-11)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,7H2,(H,22,23)(H,24,25)/t16-/m0/s1
  • InChiKey: 
    FUNKHNLWVFIKCW-INIZCTEOSA-N

External links


44304894
CHEMBL62388
23155725

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. 45

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 4.75 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 419.99 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 4.22
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 45 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 4.75
Ta Structure Name Drugbank ID
0.6667 Golotimod DB05475
0.6507 Rebamipide DB11656
0.6443 Oglufanide DB05779
0.6316 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.6170 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.5985 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5984 D-Tryptophan DB03225
0.5984 Tryptophan DB00150
0.5944 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.5940 Oxitriptan DB02959
0.5921 Gramicidin D DB00027
0.5865 Beta-Hydroxytryptophane DB04159
0.5706 Murepavadin DB14777
0.5704 Indoximod DB12827
0.5693 5-fluorotryptophan DB03314