Details of the Drug

General Information of Drug (ID: DMQNVUB)

• Drug Name: PMID29338548-Compound-16
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 478.6
  Logarithm of the Partition Coefficient (xlogp); 5.4
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C25H29F3N2O2S
  IUPAC Name: N-[(1S,9aR)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
  Canonical SMILES: COC1=C(C(=CC(=C1)C(F)(F)F)SC)C(=O)N[C@@]2(CCCN3[C@@H]2CCCC3)C4=CC=CC=C4
  InChI: InChI=1S/C25H29F3N2O2S/c1-32-19-15-18(25(26,27)28)16-20(33-2)22(19)23(31)29-24(17-9-4-3-5-10-17)12-8-14-30-13-7-6-11-21(24)30/h3-5,9-10,15-16,21H,6-8,11-14H2,1-2H3,(H,29,31)/t21-,24+/m1/s1
  InChIKey: VEQWRPXCFYIVLR-QPPBQGQZSA-N
• Cross-matching ID:
  PubChem CID: 58567900
  TTD ID: D0K6CM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycine transporter GlyT-1 (SLC6A9)	TTHJTF7	SC6A9_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Glycine transporter GlyT-1 (SLC6A9)	DTT	SLC6A9	4.94E-01	-0.09	-0.34
Glycine transporter GlyT-1 (SLC6A9)	DTT	SLC6A9	1.64E-01	-0.03	-0.17

References

• [1] Glycine transporter-1 inhibitors: a patent review (2011-2016).Expert Opin Ther Pat. 2018 Mar;28(3):197-210.