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