compound 5B [PMID: 25349648]   Click here for help

GtoPdb Ligand ID: 7831

Compound class: Synthetic organic
Comment: The discovery of compound 5B is described in [1]. This compound is an inhibitor of diacylglycerol O-acyltransferase 1 (DGAT1) and is being investigated as a potential treatment for obesity.
PubChem CID 71078515 represents ths molecule wih no specified stereochemisrty.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 91.34
Molecular weight 488.2
XLogP 5.02
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C1CCC(CC1)OC1CCN(CC1)c1ccc(cn1)c1nc2c([nH]1)ccc(c2)C(F)(F)F
Isomeric SMILES OC(=O)[C@@H]1CC[C@H](CC1)OC1CCN(CC1)c1ccc(cn1)c1nc2c([nH]1)ccc(c2)C(F)(F)F
InChI InChI=1S/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
InChI Key MCFBUIIRFZBRCU-RZDIXWSQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1r,4r)-4-[(1-{5-[5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]pyridin-2-yl}piperidin-4-yl)oxy]cyclohexane-1-carboxylic acid
Database Links Click here for help
GtoPdb PubChem SID 223366162
PubChem CID 71078515
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