Details of the Drug

General Information of Drug (ID: DMRNHXE)

• Drug Name: 3-Phenylsulfanylmethyl-quinoxaline-5,7-diamine
• Synonyms: CHEMBL141548; 3-Phenylsulfanylmethyl-quinoxaline-5,7-diamine

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); 282.4
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C15H14N4S
  IUPAC Name: 3-(phenylsulfanylmethyl)quinoxaline-5,7-diamine
  Canonical SMILES: C1=CC=C(C=C1)SCC2=NC3=C(C=C(C=C3N=C2)N)N
  InChI: InChI=1S/C15H14N4S/c16-10-6-13(17)15-14(7-10)18-8-11(19-15)9-20-12-4-2-1-3-5-12/h1-8H,9,16-17H2
  InChIKey: PBRHNJQCRCVADQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44362450
  TTD ID: D0AT2Z

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Polypeptide deformylase (PDF)	TT9SL3Q	DEFM_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Polypeptide deformylase (PDF)	DTT	PDF	8.87E-16	-0.54	-0.86

References

• [1] New drug developments for opportunistic infections in immunosuppressed patients: Pneumocystis carinii. J Med Chem. 1995 Nov 24;38(24):4739-59.