compound 23n [PMID: 24900877]   Click here for help

GtoPdb Ligand ID: 7832

Compound class: Synthetic organic
Comment: The discovery of compound 23n is described in [1]. Compound 23n is an inhibitor of diacylglycerol O-acyltransferase 1 (DGAT1) being investigated as a potential treatment for obesity.
PubChem CID 86277844 represents ths molecule wih alternative stereochemisrty.
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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 8
Topological polar surface area 78.87
Molecular weight 512.27
XLogP 7.39
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCc1ccccc1NC(=O)N1CC(C)Oc2c1ccc(c2)c1ccc(cc1)C1CCC(CC1)CC(=O)O
Isomeric SMILES CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2c1ccc(c2)c1ccc(cc1)[C@@H]1CC[C@H](CC1)CC(=O)O
InChI InChI=1S/C32H36N2O4/c1-3-23-6-4-5-7-28(23)33-32(37)34-20-21(2)38-30-19-27(16-17-29(30)34)26-14-12-25(13-15-26)24-10-8-22(9-11-24)18-31(35)36/h4-7,12-17,19,21-22,24H,3,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)/t21-,22-,24-/m1/s1
InChI Key PUQLADUSPHHAJY-CQOQZXRMSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
2-[(1r,4r)-4-{4-[(2R)-4-[(2-ethylphenyl)carbamoyl]-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]phenyl}cyclohexyl]acetic acid
Database Links Click here for help
BindingDB Ligand 50020044
ChEMBL Ligand CHEMBL3287898
GtoPdb PubChem SID 223366163
PubChem CID 86277844
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