Details of the Drug

General Information of Drug (ID: DMU9XMV)

Drug Name
1,2,4-triazole derivative 3
Synonyms PMID28051882-Compound-2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 371.3
Topological Polar Surface Area (xlogp) 5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H20Cl2N4S
IUPAC Name
1-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
Canonical SMILES
CC1=NC(=NN1C2=CC(=C(C=C2)Cl)Cl)SCCN3CCCCC3
InChI
InChI=1S/C16H20Cl2N4S/c1-12-19-16(23-10-9-21-7-3-2-4-8-21)20-22(12)13-5-6-14(17)15(18)11-13/h5-6,11H,2-4,7-10H2,1H3
InChIKey
BCOSIWNFJNBROD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24794804
TTD ID
D0MD6P

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 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Opioid receptor sigma 1 (OPRS1) DTT SIGMAR1 7.77E-01 -0.02 -0.07
Opioid receptor sigma 1 (OPRS1) DTT SIGMAR1 1.88E-01 -0.01 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Are sigma modulators an effective opportunity for cancer treatment A patent overview (1996-2016).Expert Opin Ther Pat. 2017 May;27(5):565-578.
2 Dextromethorphan/quinidine: AVP 923, dextromethorphan/cytochrome P450-2D6 inhibitor, quinidine/dextromethorphan. Drugs R D. 2005;6(3):174-7.
3 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
4 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800031127)
5 Antitussives and substance abuse. Subst Abuse Rehabil. 2013 Nov 6;4:75-82.
6 Clinical pipeline report, company report or official report of SK BioPhamaceuticals.
7 Antiamnesic and neuroprotective effects of donepezil against learning impairments induced in mice by exposure to carbon monoxide gas. J Pharmacol Exp Ther. 2006 Jun;317(3):1307-19.
8 Antidepressant-like responses to the combined sigma and 5-HT1A receptor agonist OPC-14523. Neuropharmacology. 2001 Dec;41(8):976-88.
9 2011 Pipeline of Anavex.
10 The pipeline and future of drug development in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):904-22.
11 Tumor imaging with 2 sigma-receptor ligands, 18F-FE-SA5845 and 11C-SA4503: a feasibility study. J Nucl Med. 2004 Nov;45(11):1939-45.