GW274150   

GtoPdb Ligand ID: 9849

Synonyms: [2-[(1-iminoethyl) amino]ethyl]-L-homocysteine | GW-274150
Compound class: Synthetic organic
Comment: GW274150 is a selective inducible nitric oxide synthase (iNOS) inhibitor that is active in vitro and in vivo [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 127
Molecular weight 219.1
XLogP -2.41
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(=NCCSCCC(C(=O)O)N)N
Isomeric SMILES CC(=NCCSCC[C@@H](C(=O)O)N)N
InChI InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1
InChI Key MOLOJNHYNHBPCW-ZETCQYMHSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid
Synonyms
[2-[(1-iminoethyl) amino]ethyl]-L-homocysteine | GW-274150
Database Links
BindingDB Ligand 50086467
ChEMBL Ligand CHEMBL114551
GtoPdb PubChem SID 363894143
PubChem CID 9797017
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