iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 18

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccnc1Cl
  • IUPAC name: 
    (2S)-2-[(2-chloropyridine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
  • InChi: 
    InChI=1S/C17H14ClN3O3/c18-15-12(5-3-7-19-15)16(22)21-14(17(23)24)8-10-9-20-13-6-2-1-4-11(10)13/h1-7,9,14,20H,8H2,(H,21,22)(H,23,24)/t14-/m0/s1
  • InChiKey: 
    MPDJJMAOGCKNGY-AWEZNQCLSA-N

External links


44305116
CHEMBL66645
23156002

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. 30

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 5.92 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 343.07 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 2.46
TPSA 95.08
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 30 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.92
Ta Structure Name Drugbank ID
0.6492 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.6376 Golotimod DB05475
0.6338 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.6333 Rebamipide DB11656
0.6169 Oglufanide DB05779
0.6165 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.6061 Talmapimod DB05412
0.5970 Nicofetamide DB13531
0.5890 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.5871 Gramicidin D DB00027
0.5802 D-Tryptophan DB03225
0.5802 Tryptophan DB00150
0.5693 Beta-Hydroxytryptophane DB04159
0.5688 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.5652 Oxitriptan DB02959