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
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 371.3
  Logarithm of the Partition Coefficient (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 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

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.