MK-3697   Click here for help

GtoPdb Ligand ID: 9307

Synonyms: compound 24 [PMID: 25248679]
Compound class: Synthetic organic
Comment: MK-3697 is a selective OX2 receptor antagonist (2-SORA) [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 127.36
Molecular weight 447.14
XLogP 2.16
No. Lipinski's rules broken 0
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Canonical SMILES COc1nc(CNC(=O)c2cc(ncc2c2nccs2)c2cncc(c2)C)ccc1OC
Isomeric SMILES COc1nc(CNC(=O)c2cc(ncc2c2nccs2)c2cncc(c2)C)ccc1OC
InChI InChI=1S/C23H21N5O3S/c1-14-8-15(11-24-10-14)19-9-17(18(13-26-19)23-25-6-7-32-23)21(29)27-12-16-4-5-20(30-2)22(28-16)31-3/h4-11,13H,12H2,1-3H3,(H,27,29)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 24 [PMID: 25248679]
Database Links Click here for help
Specialist databases
GPCRdb Ligand MK-3697
Other databases
BindingDB Ligand 106971
CAS Registry No. 1224846-01-8 (source: PubChem)
ChEMBL Ligand CHEMBL3338865
GtoPdb PubChem SID 318164826
PubChem CID 46190695
Search Google for chemical match using the InChIKey VSOUDUXMPUHJEU-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey VSOUDUXMPUHJEU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey VSOUDUXMPUHJEU-UHFFFAOYSA-N