compound 2e [PMID: 31900320]   Click here for help

GtoPdb Ligand ID: 10670

Compound class: Synthetic organic
Comment: Acetyl CoA carboxylase 2 (ACC2) inhibitor that demonstrates significant antidiabetic effects through inhibition of ACC2-dependent pathways.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 101.58
Molecular weight 417.09
XLogP 4.37
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOc1nc2c(s1)c(Cl)c(cc2)Oc1ccc(cn1)/C=C/[C@@H](NC(=O)C)C
Isomeric SMILES CCOc1nc2c(s1)c(Cl)c(cc2)Oc1ccc(cn1)/C=C/[C@@H](NC(=O)C)C
InChI InChI=1S/C20H20ClN3O3S/c1-4-26-20-24-15-8-9-16(18(21)19(15)28-20)27-17-10-7-14(11-22-17)6-5-12(2)23-13(3)25/h5-12H,4H2,1-3H3,(H,23,25)/b6-5+/t12-/m0/s1
InChI Key CYSWUSAYJNCAKA-FYJFLYSWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(2S,3E)-4-{6-[(7-chloro-2-ethoxy-1,3-benzothiazol-6-yl)oxy]pyridin-3-yl}but-3-en-2-yl]acetamide
Database Links Click here for help
GtoPdb PubChem SID 404859117
PubChem CID 145967606
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UniChem Connectivity Search for chemical match using the InChIKey CYSWUSAYJNCAKA-FYJFLYSWSA-N