I3MT-3   Click here for help

GtoPdb Ligand ID: 10210

Synonyms: compound 3 [PMID: 28079151]
PDB Ligand
Compound class: Synthetic organic
Comment: I3MT-3 is an inhibitor of the H2S-producing enzyme, 3-mercaptopyruvate sulfurtransferase (MPST) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 88.12
Molecular weight 310.08
XLogP 3.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1cc(=O)[nH]c(n1)SCC(=O)c1cccc2c1cccc2
Isomeric SMILES Cc1cc(=O)[nH]c(n1)SCC(=O)c1cccc2c1cccc2
InChI InChI=1S/C17H14N2O2S/c1-11-9-16(21)19-17(18-11)22-10-15(20)14-8-4-6-12-5-2-3-7-13(12)14/h2-9H,10H2,1H3,(H,18,19,21)
InChI Key KKPLVAUVHOSUPR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-methyl-2-(2-naphthalen-1-yl-2-oxoethyl)sulfanyl-1~{H}-pyrimidin-6-one
Synonyms Click here for help
compound 3 [PMID: 28079151]
Database Links Click here for help
GtoPdb PubChem SID 381744892
PubChem CID 135412420
RCSB PDB Ligand 7NC
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