Details of the Drug

General Information of Drug (ID: DMHOUSR)

Drug Name

SCH-221510

Synonyms

SCH-225288; SCH-655842; Nociceptin receptor ligands (pain/anxiety/cough/urinary incontinence); NOP agonists (pain, anxiety, cough, urinary incontinence), Merck & Co; NOP receptor ligands (pain/anxiety/cough/urinary incontinence), Schering-Plough; Nociceptin opioid peptide receptor ligands (pain/anxiety/cough/urinary incontinence), Schering-Plough; Nociceptin receptor ligands (pain/anxiety/cough/urinary incontinence), Merck & Co; Nociceptin receptor ligands (pain/anxiety/cough/urinary incontinence),Schering-Plough; ORL1 receptor ligands (pain/anxiety/cough/urinary incontinence), Schering-Plough; Opioid receptor-like 1 receptor ligands (pain/anxiety/cough/urinary incontinence), Schering-Plough

Indication

Disease Entry	ICD 11	Status	REF
Anxiety disorder	6B00-6B0Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

397.6

Logarithm of the Partition Coefficient (xlogp)

6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C28H31NO
IUPAC Name: 8-[bis(2-methylphenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol
Canonical SMILES: CC1=CC=CC=C1C(C2=CC=CC=C2C)N3C4CCC3CC(C4)(C5=CC=CC=C5)O
InChI: InChI=1S/C28H31NO/c1-20-10-6-8-14-25(20)27(26-15-9-7-11-21(26)2)29-23-16-17-24(29)19-28(30,18-23)22-12-4-3-5-13-22/h3-15,23-24,27,30H,16-19H2,1-2H3
InChIKey: LOSJNRBXNQTUNT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9887077
CAS Number: 322473-89-2
TTD ID: D0SE9S

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nociceptin receptor (OPRL1)	TTNT7K8	OPRX_HUMAN	Agonist	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Anxiety disorder

ICD Disease Classification

6B00-6B0Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Nociceptin receptor (OPRL1)	DTT	OPRL1	1.75E-01	0.05	0.25

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 320).