compound (R)-10h [PMID: 22490048]   

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.
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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
InChI Key HRYQXLHGNOJEHH-GOSISDBHSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-(cyclopropylmethoxy)-N-{3-[(1R)-1-[(2-acetamidoethyl)amino]ethyl]-8-methylquinolin-7-yl}benzamide
Database Links
ChEMBL Ligand CHEMBL2059513
GtoPdb PubChem SID 223366087
PubChem CID 57523087
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