LY134046   Click here for help

GtoPdb Ligand ID: 6631

Synonyms: LY 134046 | LY-134046
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 12.03
Molecular weight 215.03
XLogP 2.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc2c(c1Cl)CNCCC2
Isomeric SMILES Clc1ccc2c(c1Cl)CNCCC2
InChI InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2
InChI Key IADAQXMUWITWNG-UHFFFAOYSA-N
References
1. Fuller RW, Hemrick-Luecke S, Toomey RE, Horng JS, Ruffolo Jr RR, Molloy BB. (1981)
Properties of 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine, an inhibitor of norepinephrine N-methyltransferase.
Biochem Pharmacol, 30 (11): 1345-52. [PMID:6268095]