methionine benzimidazole 6   Click here for help

GtoPdb Ligand ID: 5829

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 105.45
Molecular weight 423.16
XLogP 4.51
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CSCCC(c1nc2c([nH]1)cccc2)NC(=O)c1oc2c(c1C)cc(cc2)OCC
Isomeric SMILES CSCCC(c1nc2c([nH]1)cccc2)NC(=O)c1oc2c(c1C)cc(cc2)OCC
InChI InChI=1S/C23H25N3O3S/c1-4-28-15-9-10-20-16(13-15)14(2)21(29-20)23(27)26-19(11-12-30-3)22-24-17-7-5-6-8-18(17)25-22/h5-10,13,19H,4,11-12H2,1-3H3,(H,24,25)(H,26,27)
InChI Key AIMYRLXVAOYQLA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
Database Links Click here for help
Specialist databases
GPCRdb Ligand methionine benzimidazole 6
Other databases
ChEMBL Ligand CHEMBL1770297
GtoPdb PubChem SID 178102454
PubChem CID 4329947
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UniChem Compound Search for chemical match using the InChIKey AIMYRLXVAOYQLA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey AIMYRLXVAOYQLA-UHFFFAOYSA-N