ACT-335827   Click here for help

GtoPdb Ligand ID: 9122

Synonyms: ACT 335827 | compound 9 [PMID: 23589487]
Compound class: Synthetic organic
Comment: ACT-335827 is a weakly selective antagonist of OX1 orexin receptor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 69.26
Molecular weight 518.28
XLogP 4.61
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(ccc1OC)CC1c2cc(OC)c(cc2CCN1C(c1ccccc1)C(=O)NC(C)C)OC
Isomeric SMILES COc1cc(ccc1OC)C[C@H]1c2cc(OC)c(cc2CCN1[C@H](c1ccccc1)C(=O)NC(C)C)OC
InChI InChI=1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34)/t25-,30+/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
ACT 335827 | compound 9 [PMID: 23589487]
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Specialist databases
GPCRdb Ligand ACT-335827
Other databases
BindingDB Ligand 50438822
ChEMBL Ligand CHEMBL2413367
GtoPdb PubChem SID 315661207
PubChem CID 54765113
Search Google for chemical match using the InChIKey HXHOBPVRRPCTLG-SETSBSEESA-N
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UniChem Compound Search for chemical match using the InChIKey HXHOBPVRRPCTLG-SETSBSEESA-N
UniChem Connectivity Search for chemical match using the InChIKey HXHOBPVRRPCTLG-SETSBSEESA-N

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ACT 335827 (links to external site)
Cat. No. 4983