Details of the Drug

General Information of Drug (ID: DMDIYFH)

Drug Name

PRE-084

Synonyms

Pre-084; 138847-85-5; 2-Morpholinoethyl 1-Phenylcyclohexanecarboxylate; 2-(4-Morpholino)ethyl-1-phenylcyclohexane-1-carboxylate; CHEMBL305881; 2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate; Cyclohexanecarboxylic acid, 1-phenyl-, 2-(4-morpholinyl)ethyl ester; Tocris-0589; Lopac-P-2607; AC1L2Q9Z; Lopac0_000927; PRE084; GTPL6678; SCHEMBL5564153; CHEBI:93007; DTXSID40160819; EX-A911; BCP25418; BDBM50039197; ZINC25756875; AKOS027439951; CCG-205008; NCGC00024669-03; NCGC00024669-02; NCGC00024669-01; NCGC00015808-04

Indication

Disease Entry	ICD 11	Status	REF
Aging skin	EE40	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

317.4

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C19H27NO3
IUPAC Name: 2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate
Canonical SMILES: C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3
InChI: InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2
InChIKey: RQHKZUBCUZVZEF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 126402
ChEBI ID: CHEBI:93007
CAS Number: 138847-85-5
TTD ID: D01KIU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor sigma 1 (OPRS1)	TT5TPI6	SGMR1_HUMAN	Modulator	[2]

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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

Aging skin

ICD Disease Classification

EE40

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor sigma 1 (OPRS1)	DTT	SIGMAR1	2.77E-06	-0.12	-0.62

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. (Ligand id: 6678).
2	Antidepressant-like effect of PRE-084, a selective sigma1 receptor agonist, in Albino Swiss and C57BL/6J mice. Pharmacol Rep. 2009 Nov-Dec;61(6):1179-83.