1400W   

GtoPdb Ligand ID: 5102

Synonyms: W 1400
Compound class: Synthetic organic
Comment: Potent, highly selective iNOS inhibitor.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 64.4
Molecular weight 177.13
XLogP 0.2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCc1cccc(c1)CN=C(N)C
Isomeric SMILES NCc1cccc(c1)C/N=C(/N)\C
InChI InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
InChI Key RODUKNYOEVZQPR-UHFFFAOYSA-N
References
1. Garvey EP, Oplinger JA, Furfine ES, Kiff RJ, Laszlo F, Whittle BJ, Knowles RG. (1997)
1400W is a slow, tight binding, and highly selective inhibitor of inducible nitric-oxide synthase in vitro and in vivo.
J. Biol. Chem., 272 (8): 4959-63. [PMID:9030556]