compound (R)-10h [PMID: 22490048]   Click here for help

GtoPdb Ligand ID: 7754

Compound class: Synthetic organic
Comment: This is compound 10h in [1], where the full name of the compound is stated as N-{3-[(1R)-1-{[2-(acetylamino)ethyl]amino}ethyl]-8-methylquinolin-7-yl}-4-(cyclopropylmethoxy)benzamide. It is a potent antagonist of the MCH1 receptor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 92.35
Molecular weight 460.25
XLogP 3.51
No. Lipinski's rules broken 0
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Canonical SMILES CC(=O)NCCNC(c1cnc2c(c1)ccc(c2C)NC(=O)c1ccc(cc1)OCC1CC1)C
Isomeric SMILES CC(=O)NCCN[C@@H](c1cnc2c(c1)ccc(c2C)NC(=O)c1ccc(cc1)OCC1CC1)C
InChI InChI=1S/C27H32N4O3/c1-17-25(31-27(33)21-6-9-24(10-7-21)34-16-20-4-5-20)11-8-22-14-23(15-30-26(17)22)18(2)28-12-13-29-19(3)32/h6-11,14-15,18,20,28H,4-5,12-13,16H2,1-3H3,(H,29,32)(H,31,33)/t18-/m1/s1
1. Kasai S, Kamata M, Masada S, Kunitomo J, Kamaura M, Okawa T, Takami K, Ogino H, Nakano Y, Ashina S et al.. (2012)
Synthesis, structure-activity relationship, and pharmacological studies of novel melanin-concentrating hormone receptor 1 antagonists 3-aminomethylquinolines: reducing human ether-a-go-go-related gene (hERG) associated liabilities.
J Med Chem, 55 (9): 4336-51. [PMID:22490048]