compound 1 [PMID: 21882820]   

GtoPdb Ligand ID: 8831

Compound class: Synthetic organic
Comment: Compound 1 is reported to inhibit receptor protein tyrosine phosphatase γ (RPTPγ; PTPRG) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 90.84
Molecular weight 317.93
XLogP 4.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)c1sccc1SCc1ccc(c(c1)Cl)Cl
Isomeric SMILES OC(=O)c1sccc1SCc1ccc(c(c1)Cl)Cl
InChI InChI=1S/C12H8Cl2O2S2/c13-8-2-1-7(5-9(8)14)6-18-10-3-4-17-11(10)12(15)16/h1-5H,6H2,(H,15,16)
InChI Key UCHDVTOVFHVWOS-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
Database Links
ChEMBL Ligand CHEMBL1403981
GtoPdb PubChem SID 252827488
PubChem CID 2765033
RCSB PDB Ligand NXY
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SynPHARM 82872 (in complex with RTP Type G)