JMS-053   Click here for help

GtoPdb Ligand ID: 12480

Synonyms: compound 13 [PMID: 33766767]
Compound class: Synthetic organic
Comment: JMS-053 is an inhibitor of the PTP4A3 phosphatase [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 95.32
Molecular weight 256.28
XLogP 0.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C1=CC=C(C=C1)C2=CC3=C(C(=N)C(=O)NC3=O)S2
Isomeric SMILES C1=CC=C(C=C1)C2=CC3=C(S2)C(=N)C(=O)NC3=O
InChI InChI=1S/C13H8N2O2S/c14-10-11-8(12(16)15-13(10)17)6-9(18-11)7-4-2-1-3-5-7/h1-6,14H,(H,15,16,17)
InChI Key CQHAROORCYWRRH-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel