compound 14j [PMID: 27050842]   

GtoPdb Ligand ID: 9147

Compound class: Synthetic organic
Comment: Compound 14j is a potent and selective inhibitor of neuronal nitric oxide synthase (nNOS) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 63.83
Molecular weight 284.2
XLogP 1.91
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CNCCCc1cncc(c1)CCc1cc(C)cc(n1)N
Isomeric SMILES CNCCCc1cncc(c1)CCc1cc(C)cc(n1)N
InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
InChI Key YUXWMCKGSHXUGW-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-methyl-6-(2-{5-[3-(methylamino)propyl]pyridin-3-yl}ethyl)pyridin-2-amine
Database Links
GtoPdb PubChem SID 315661232
PubChem CID 119081688
RCSB PDB Ligand W66
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SynPHARM 83560 (in complex with Neuronal NOS)
83559 (in complex with Neuronal NOS)