Details of the Drug

General Information of Drug (ID: DMXC98D)

• Drug Name: Trans-(R(S))-2-Hydroxy-1-phenylethyl nitrate
• Synonyms: CHEMBL563619; trans-(R(S))-2-Hydroxy-1-phenylethyl nitrate; BDBM50293660

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 183.16
  Logarithm of the Partition Coefficient (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C8H9NO4
  IUPAC Name: [(1R)-2-hydroxy-1-phenylethyl] nitrate
  Canonical SMILES: C1=CC=C(C=C1)[C@H](CO)O[N+](=O)[O-]
  InChI: InChI=1S/C8H9NO4/c10-6-8(13-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2/t8-/m0/s1
  InChIKey: HJZAIMHRCPGGNJ-QMMMGPOBSA-N
• Cross-matching ID:
  PubChem CID: 45273020
  TTD ID: D03MJM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutathione reductase (GR)	TTEP6RV	GSHR_HUMAN	Inhibitor	[1]

References

• [1] In vitro inhibition of human erythrocyte glutathione reductase by some new organic nitrates. Bioorg Med Chem Lett. 2009 Jul 1;19(13):3661-3.