pyrrolidine MCHR1 antagonist 1   Click here for help

GtoPdb Ligand ID: 7756

Compound class: Synthetic organic
Comment: The synthesis of this MCH1 receptor antagonist is described in [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 71.03
Molecular weight 472.21
XLogP 3.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)C1CN(CC1CC(=O)Nc1cccc(c1)Cl)CCC1(O)CCOCC1
Isomeric SMILES COc1ccc(cc1)[C@H]1CN(C[C@@H]1CC(=O)Nc1cccc(c1)Cl)CCC1(O)CCOCC1
InChI InChI=1S/C26H33ClN2O4/c1-32-23-7-5-19(6-8-23)24-18-29(12-9-26(31)10-13-33-14-11-26)17-20(24)15-25(30)28-22-4-2-3-21(27)16-22/h2-8,16,20,24,31H,9-15,17-18H2,1H3,(H,28,30)/t20-,24+/m0/s1
InChI Key OLINDOIRFAZHRH-GBXCKJPGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(3-chlorophenyl)-2-[(3R,4S)-1-[2-(4-hydroxyoxan-4-yl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
Database Links Click here for help
ChEMBL Ligand CHEMBL1760248
GtoPdb PubChem SID 223366089
PubChem CID 54579974
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