compound 1 [PMID: 24900526]   Click here for help

GtoPdb Ligand ID: 7870

Synonyms: 
Compound class: Synthetic organic
Comment: MMP12 inhibitor (compound 1) from predrug compound 3 [PMID: 24900526] converted to prodrug compound 5 [PMID: 24900526] [1]
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 91.85
Molecular weight 291.06
XLogP 2.19
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CNS(=O)(=O)c1ccc(cc1)c1ccccc1
Isomeric SMILES OC(=O)CNS(=O)(=O)c1ccc(cc1)c1ccccc1
InChI InChI=1S/C14H13NO4S/c16-14(17)10-15-20(18,19)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17)
InChI Key ZIAFXLGSGMQYPL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Prodrug compound 5 [PMID: 24900526]
IUPAC Name Click here for help
2-[(4-phenylphenyl)sulfonylamino]acetic acid
Synonyms Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL1335679
GtoPdb PubChem SID 249565575
PubChem CID 893637
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