DO34   

GtoPdb Ligand ID: 10243

Synonyms: DO-34
Compound class: Synthetic organic
Comment: DO34 is a diacylglycerol lipase inhibitor [1-2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 89.79
Molecular weight 531.21
XLogP 5.43
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(N1CCN(C(C1)Cc1ccccc1)C(=O)n1nnc(c1)c1ccc(cc1)OC(F)(F)F)OC(C)(C)C
Isomeric SMILES O=C(N1CCN(C(C1)Cc1ccccc1)C(=O)n1nnc(c1)c1ccc(cc1)OC(F)(F)F)OC(C)(C)C
InChI InChI=1S/C26H28F3N5O4/c1-25(2,3)38-24(36)32-13-14-33(20(16-32)15-18-7-5-4-6-8-18)23(35)34-17-22(30-31-34)19-9-11-21(12-10-19)37-26(27,28)29/h4-12,17,20H,13-16H2,1-3H3
InChI Key CQGMWUWJVBKTRM-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
tert-butyl 3-benzyl-4-{4-[4-(trifluoromethoxy)phenyl]-1H-1,2,3-triazole-1-carbonyl}piperazine-1-carboxylate
Synonyms
DO-34
Database Links
GtoPdb PubChem SID 381744925
PubChem CID 129188708
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