Details of the Drug

General Information of Drug (ID: DM6GWRB)

• Drug Name: 6-Phenylsulfanylmethyl-pteridine-2,4-diamine
• Synonyms: NSC232965; 57963-58-3; UNII-D5VU87D2MN; D5VU87D2MN; 2,4-Diamino-6-phenylthiomethyl-pteridine; CHEMBL279243; 6-(phenylsulfanylmethyl)pteridine-2,4-diamine; 2,4-Pteridinediamine, 6-((phenylthio)methyl)-; 2,4-Pteridinediamine, 6-[(phenylthio)methyl]-; NSC 232965; AC1L7PXP; 6-Phenylsulfanylmethyl-pteridine-2,4-diamine; ZINC5088; SCHEMBL11630631; DTXSID30206699; BDBM50049602; NSC-232965; 6-(Phenylthiomethyl)pteridine-2,4-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); 284.34
  Logarithm of the Partition Coefficient (xlogp); 1.2
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C13H12N6S
  IUPAC Name: 6-(phenylsulfanylmethyl)pteridine-2,4-diamine
  Canonical SMILES: C1=CC=C(C=C1)SCC2=CN=C3C(=N2)C(=NC(=N3)N)N
  InChI: InChI=1S/C13H12N6S/c14-11-10-12(19-13(15)18-11)16-6-8(17-10)7-20-9-4-2-1-3-5-9/h1-6H,7H2,(H4,14,15,16,18,19)
  InChIKey: ZJOATKLQTCGUSP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 314604
  CAS Number: 57963-58-3
  TTD ID: D0V9US

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] Nonclassical 2,4-diamino-8-deazafolate analogues as inhibitors of dihydrofolate reductases from rat liver, Pneumocystis carinii, and Toxoplasma gon... J Med Chem. 1996 Apr 26;39(9):1836-45.