T-226296   Click here for help

GtoPdb Ligand ID: 1314

Synonyms: T 226296 | T226296
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 6
Topological polar surface area 32.34
Molecular weight 402.21
XLogP 5.65
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN(CC1CCc2c(C1)ccc(c2)NC(=O)c1ccc(cc1)c1ccc(cc1)F)C
Isomeric SMILES CN(CC1CCc2c(C1)ccc(c2)NC(=O)c1ccc(cc1)c1ccc(cc1)F)C
InChI InChI=1S/C26H27FN2O/c1-29(2)17-18-3-4-23-16-25(14-11-22(23)15-18)28-26(30)21-7-5-19(6-8-21)20-9-12-24(27)13-10-20/h5-14,16,18H,3-4,15,17H2,1-2H3,(H,28,30)
InChI Key GXAQELJVODWLDD-UHFFFAOYSA-N
References
1. Takekawa S, Asami A, Ishihara Y, Terauchi J, Kato K, Shimomura Y, Mori M, Murakoshi H, Kato K, Suzuki N et al.. (2002)
T-226296: a novel, orally active and selective melanin-concentrating hormone receptor antagonist.
Eur J Pharmacol, 438 (3): 129-35. [PMID:11909603]