compound 38 [PMID: 22123324]   Click here for help

GtoPdb Ligand ID: 7757

Compound class: Synthetic organic
Comment: The synthesis of this MCH2 receptor antagonist is described in [1]. The image drawn in this article is somewhat unclear as to the stereochemistry of the bond to the NH-acetyl side chain. We have drawn this as a R bond.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 63.29
Molecular weight 466.27
XLogP 4.34
No. Lipinski's rules broken 0
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Canonical SMILES CCCNC1CC2(c3c1cccc3)CCN(CC2)Cc1ccc2c(c1)c1ccccc1n2C(=O)N
Isomeric SMILES CCCN[C@@H]1CC2(c3c1cccc3)CCN(CC2)Cc1ccc2c(c1)c1ccccc1n2C(=O)N
InChI InChI=1S/C30H34N4O/c1-2-15-32-26-19-30(25-9-5-3-8-23(25)26)13-16-33(17-14-30)20-21-11-12-28-24(18-21)22-7-4-6-10-27(22)34(28)29(31)35/h3-12,18,26,32H,2,13-17,19-20H2,1H3,(H2,31,35)/t26-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand compound 38 [PMID: 22123324]
Other databases
GtoPdb PubChem SID 223366090
PubChem CID 86277835
Search Google for chemical match using the InChIKey LMNFAMWQPPUUNJ-AREMUKBSSA-N
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