AH 11110   Click here for help

GtoPdb Ligand ID: 8461

Synonyms: AH-11110 | AH11110
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 56.55
Molecular weight 374.18
XLogP 5.26
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(=N)N1CCCCC1)COc1ccccc1c1ccccc1.Cl
Isomeric SMILES OC(CC(=N)N1CCCCC1)COc1ccccc1c1ccccc1.Cl
InChI InChI=1S/C21H26N2O2.ClH/c22-21(23-13-7-2-8-14-23)15-18(24)16-25-20-12-6-5-11-19(20)17-9-3-1-4-10-17;/h1,3-6,9-12,18,22,24H,2,7-8,13-16H2;1H
InChI Key WWHGFIXWBLHHQB-UHFFFAOYSA-N
References
1. Saussy Jr DL, Goetz AS, Queen KL, King HK, Lutz MW, Rimele TJ. (1996)
Structure activity relationships of a series of buspirone analogs at alpha-1 adrenoceptors: further evidence that rat aorta alpha-1 adrenoceptors are of the alpha-1D-subtype.
J Pharmacol Exp Ther, 278 (1): 136-44. [PMID:8764344]