compound 12 [PMID: 31990537]   Click here for help

GtoPdb Ligand ID: 10664

Synonyms: example 24 [WO2014042939A1]
Compound class: Synthetic organic
Comment: Compound 12 is reported as a reversible inhibitor of endothelial lipase [1]. It is active in vivo, elevating plasma HDL-cholesterol levels in a mouse pharmacodynamics model. The chemical structure is claimed in Bristol-Myers Squibb's patent WO2014042939A1 [2]. Compound 12 is a tool compound that is suitable to help establish proof-of-concept for pharmacological inhibition of EL as a alternative mechanism to raise HDL-cholesterol levels as a route to clinical cardiovascular benefit.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 177.69
Molecular weight 415.04
XLogP 2.04
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1nc2c(s1)cc(cc2)c1ccccc1)c1nnc(o1)CNS(=O)(=O)N
Isomeric SMILES O=C(c1nc2c(s1)cc(cc2)c1ccccc1)c1nnc(o1)CNS(=O)(=O)N
InChI InChI=1S/C17H13N5O4S2/c18-28(24,25)19-9-14-21-22-16(26-14)15(23)17-20-12-7-6-11(8-13(12)27-17)10-4-2-1-3-5-10/h1-8,19H,9H2,(H2,18,24,25)
InChI Key LXSODRTWQNWTOG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(6-phenyl-1,3-benzothiazole-2-carbonyl)-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
Synonyms Click here for help
example 24 [WO2014042939A1]
Database Links Click here for help
GtoPdb PubChem SID 404859111
PubChem CID 90057968
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