GR 159897   Click here for help

GtoPdb Ligand ID: 2115

Synonyms: GR-159,897 | GR-159897 | GR159897
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 1
Rotatable bonds 7
Topological polar surface area 64.54
Molecular weight 414.18
XLogP 3.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC1(CCN(CC1)CCc1c[nH]c2c1cc(F)cc2)CS(=O)c1ccccc1
Isomeric SMILES COC1(CCN(CC1)CCc1c[nH]c2c1cc(F)cc2)C[S@@](=O)c1ccccc1
InChI InChI=1S/C23H27FN2O2S/c1-28-23(17-29(27)20-5-3-2-4-6-20)10-13-26(14-11-23)12-9-18-16-25-22-8-7-19(24)15-21(18)22/h2-8,15-16,25H,9-14,17H2,1H3/t29-/m1/s1
InChI Key BANYJBHWTOJQDU-GDLZYMKVSA-N
References
1. Beresford IJ, Sheldrick RL, Ball DI, Turpin MP, Walsh DM, Hawcock AB, Coleman RA, Hagan RM, Tyers MB. (1995)
GR159897, a potent non-peptide antagonist at tachykinin NK2 receptors.
Eur. J. Pharmacol., 272 (2-3): 241-8. [PMID:7713168]
2. Emonds-Alt X, Golliot F, Pointeau P, Le Fur G, Breliere JC. (1993)
Characterization of the binding sites of [3H]SR 48968, a potent nonpeptide radioligand antagonist of the neurokinin-2 receptor.
Biochem. Biophys. Res. Commun., 191 (3): 1172-7. [PMID:7682062]
3. Smith PW, Cooper AW, Bell R, Beresford IJ, Gore PM, McElroy AB, Pritchard JM, Saez V, Taylor NR, Sheldrick RL. (1995)
New spiropiperidines as potent and selective non-peptide tachykinin NK2 receptor antagonists.
J. Med. Chem., 38 (19): 3772-9. [PMID:7562907]