AM841   Click here for help

GtoPdb Ligand ID: 9613

Synonyms: AM-841
PDB Ligand
Compound class: Synthetic organic
Comment: Potent CB1 receptor agonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 94.14
Molecular weight 445.27
XLogP 7.59
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES S=C=NCCCCCCC(c1cc(O)c2c(c1)OC(C1C2CC(CO)CC1)(C)C)(C)C
Isomeric SMILES S=C=NCCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@H]2C[C@H](CO)CC1)(C)C)(C)C
InChI InChI=1S/C26H39NO3S/c1-25(2,11-7-5-6-8-12-27-17-31)19-14-22(29)24-20-13-18(16-28)9-10-21(20)26(3,4)30-23(24)15-19/h14-15,18,20-21,28-29H,5-13,16H2,1-4H3/t18-,20-,21-/m1/s1
InChI Key JCIYJYHFBBXSBF-HMXCVIKNSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(6aR,9R,10aR)-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyloctan-2-yl)-6,6-dimethyl-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromen-1-ol
Synonyms Click here for help
AM-841
Database Links Click here for help
GtoPdb PubChem SID 340590243
PubChem CID 102336704
RCSB PDB Ligand 8D0
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