DH376   

GtoPdb Ligand ID: 10244

Synonyms: DH-376 | inhibitor 38
Compound class: Synthetic organic
Comment: DH376 is a diacylglycerol lipase inhibitor [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 80.48
Molecular weight 542.21
XLogP 6.16
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES C#CCOC1CCC(N(C1)C(=O)n1ncc(n1)C(c1ccc(cc1)F)(c1ccc(cc1)F)O)Cc1ccccc1
Isomeric SMILES C#CCO[C@@H]1CC[C@@H](N(C1)C(=O)n1ncc(n1)C(c1ccc(cc1)F)(c1ccc(cc1)F)O)Cc1ccccc1
InChI InChI=1S/C31H28F2N4O3/c1-2-18-40-28-17-16-27(19-22-6-4-3-5-7-22)36(21-28)30(38)37-34-20-29(35-37)31(39,23-8-12-25(32)13-9-23)24-10-14-26(33)15-11-24/h1,3-15,20,27-28,39H,16-19,21H2/t27-,28-/m1/s1
InChI Key GVLOFRPVRYAFKI-VSGBNLITSA-N
Classification
Compound class Synthetic organic
IUPAC Name
{2-[(2R,5R)-2-benzyl-5-(but-3-yn-1-yl)piperidine-1-carbonyl]-2H-1,2,3-triazol-4-yl}bis(4-fluorophenyl)methanol
Synonyms
DH-376 | inhibitor 38
Database Links
BindingDB Ligand 50211257
ChEMBL Ligand CHEMBL3895863
GtoPdb PubChem SID 381744926
PubChem CID 129188688
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