SCH486757   Click here for help

GtoPdb Ligand ID: 8869

Compound class: Synthetic organic
Comment: SCH486757 is a preclinical nociceptin/orphanin FQ peptide (NOP) receptor agonist [1], with cough suppressing (antitussive) activity.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 49.25
Molecular weight 439.12
XLogP 4.26
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccccc1C(c1ccccc1Cl)N1C2CCC1CC(C2)(O)c1ncccn1
Isomeric SMILES Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1CC(C2)(O)c1ncccn1
InChI InChI=1S/C24H23Cl2N3O/c25-20-8-3-1-6-18(20)22(19-7-2-4-9-21(19)26)29-16-10-11-17(29)15-24(30,14-16)23-27-12-5-13-28-23/h1-9,12-13,16-17,22,30H,10-11,14-15H2/t16-,17+,24?
InChI Key MQWMHMZNBGQNMT-LDSCYUJKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol
Database Links Click here for help
CAS Registry No. 524019-25-8 (source: PubChem)
GtoPdb PubChem SID 252827526
PubChem CID 11597355
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