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]
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
CHEMBL305881
CAS Number
138847-85-5
TTD ID
D01KIU
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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) 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.