ML349   Click here for help

GtoPdb Ligand ID: 13413

PDB Ligand
Compound class: Synthetic organic
Comment: ML349 is a selective and reversible inhibitor of lysophospholipase 2 (LYPLA2) [1]. The cocrystal structure of human LYPLA2 in complex with ML349 has been resolved (PDB ID 5SYN) [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 100.6
Molecular weight 454.56
XLogP 1.26
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=C(C5=C(C=CC=C5)S(=O)(=O)C4)S3
Isomeric SMILES COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=C(S3)C5=CC=CC=C5S(=O)(=O)C4
InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
InChI Key YVIJPELUPZUEJX-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
Database Links Click here for help
BindingDB Ligand 207992
ChEMBL Ligand CHEMBL1509398
GtoPdb PubChem SID 496703383
PubChem CID 16193817
RCSB PDB Ligand 71T
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