compound 6b [PMID: 22749870]   Click here for help

GtoPdb Ligand ID: 8814

Compound class: Synthetic organic
Comment: Compound 6b was designed to inhibit ferrous ion transport via the divalent metal transporter 1 (DMT1; SLC11A2) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 218.78
Molecular weight 425.05
XLogP 3.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(=N)SCc1cc(F)ccc1Sc1ccc(cc1CSC(=N)N)[N+](=O)[O-]
Isomeric SMILES NC(=N)SCc1cc(F)ccc1Sc1ccc(cc1CSC(=N)N)[N+](=O)[O-]
InChI InChI=1S/C16H16FN5O2S3/c17-11-1-3-13(9(5-11)7-25-15(18)19)27-14-4-2-12(22(23)24)6-10(14)8-26-16(20)21/h1-6H,7-8H2,(H3,18,19)(H3,20,21)
InChI Key KPKVFORNVZIISV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate
Database Links Click here for help
ChEMBL Ligand CHEMBL2078890
GtoPdb PubChem SID 252827472
PubChem CID 24938285
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