compound 6b [PMID: 22749870]

Ligand id: 8814

Name: compound 6b [PMID: 22749870]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 218.78
Molecular weight 425.05
XLogP 4.55
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate
Database Links
ChEMBL Ligand CHEMBL2078890
PubChem CID 24938285
Search Google for chemical match using the InChIKey KPKVFORNVZIISV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KPKVFORNVZIISV
Search UniChem for chemical match using the InChIKey KPKVFORNVZIISV-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone KPKVFORNVZIISV
Comments
Compound 6b was designed to inhibit ferrous ion transport via the divalent metal transporter 1 (DMT1; SLC11A2) [1].