xylometazoline   Click here for help

GtoPdb Ligand ID: 517

Synonyms: Otrivine® | xylomethazoline
Approved drug
xylometazoline is an approved drug
Compound class: Synthetic organic
Comment: Marketed formulations contain xylometazoline hydrochloride (PubChem CID 5282386).
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 24.39
Molecular weight 244.19
XLogP 4.19
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Cc1cc(cc(c1CC1=NCCN1)C)C(C)(C)C
Isomeric SMILES Cc1cc(cc(c1CC1=NCCN1)C)C(C)(C)C
InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
InChI Key HUCJFAOMUPXHDK-UHFFFAOYSA-N
References
1. Minneman KP, Theroux TL, Hollinger S, Han C, Esbenshade TA. (1994)
Selectivity of agonists for cloned alpha 1-adrenergic receptor subtypes.
Mol Pharmacol, 46 (5): 929-36. [PMID:7969082]
2. Stäubert C, Böselt I, Bohnekamp J, Römpler H, Enard W, Schöneberg T. (2010)
Structural and functional evolution of the trace amine-associated receptors TAAR3, TAAR4 and TAAR5 in primates.
PLoS ONE, 5 (6): e11133. [PMID:20559446]