CGS-12066   Click here for help

GtoPdb Ligand ID: 109

Synonyms: CGS 12066 | CGS 12066B | CGS-12066A | CGS-12066B | CGS12066
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 0
Rotatable bonds 2
Topological polar surface area 23.78
Molecular weight 334.14
XLogP 4.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCN(CC1)c1nc2cc(ccc2n2c1ccc2)C(F)(F)F
Isomeric SMILES CN1CCN(CC1)c1nc2cc(ccc2n2c1ccc2)C(F)(F)F
InChI InChI=1S/C17H17F3N4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16/h2-6,11H,7-10H2,1H3
InChI Key LXFHSCDLMBZYKY-UHFFFAOYSA-N
References
1. Grånäs C, Larhammar D. (1999)
Identification of an amino acid residue important for binding of methiothepin and sumatriptan to the human 5-HT(1B) receptor.
Eur. J. Pharmacol., 380 (2-3): 171-81. [PMID:10513577]
2. Hamblin MW, Metcalf MA. (1991)
Primary structure and functional characterization of a human 5-HT1D-type serotonin receptor.
Mol. Pharmacol., 40 (2): 143-8. [PMID:1652050]
3. Knight AR, Misra A, Quirk K, Benwell K, Revell D, Kennett G, Bickerdike M. (2004)
Pharmacological characterisation of the agonist radioligand binding site of 5-HT(2A), 5-HT(2B) and 5-HT(2C) receptors.
Naunyn Schmiedebergs Arch. Pharmacol., 370 (2): 114-23. [PMID:15322733]
4. Monsma Jr FJ, Shen Y, Ward RP, Hamblin MW, Sibley DR. (1993)
Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs.
Mol. Pharmacol., 43 (3): 320-7. [PMID:7680751]
5. Weinshank RL, Zgombick JM, Macchi MJ, Branchek TA, Hartig PR. (1992)
Human serotonin 1D receptor is encoded by a subfamily of two distinct genes: 5-HT1D alpha and 5-HT1D beta.
Proc. Natl. Acad. Sci. U.S.A., 89 (8): 3630-4. [PMID:1565658]