Details of the Drug

General Information of Drug (ID: DM5TSJF)

• Drug Name: 8-(2,4,6-trimethoxyphenyl)-9H-purine-2,6-diamine
• Synonyms: 8-(2,4,6-trimethoxyphenyl)-9H-purine-2,6-diamine; CHEMBL103474; AC1LAR8X; CTK6J8980; BDBM50059931; 2,6-Diamino-8-(2',4',6'-trimethoxyphenyl)purine; 8-(2,4,6-trimethoxyphenyl)-7H-purine-2,6-diamine; 8-(2,4,6-trimethoxyphenyl)-3h-purine-2,6-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); 316.32
  Logarithm of the Partition Coefficient (xlogp); 1
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C14H16N6O3
  IUPAC Name: 8-(2,4,6-trimethoxyphenyl)-7H-purine-2,6-diamine
  Canonical SMILES: COC1=CC(=C(C(=C1)OC)C2=NC3=NC(=NC(=C3N2)N)N)OC
  InChI: InChI=1S/C14H16N6O3/c1-21-6-4-7(22-2)9(8(5-6)23-3)12-17-10-11(15)18-14(16)20-13(10)19-12/h4-5H,1-3H3,(H5,15,16,17,18,19,20)
  InChIKey: DGDMBWNOPVGWKG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 473568
  TTD ID: D05KJX

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] CoMFA analysis of tgDHFR and rlDHFR based on antifolates with 6-5 fused ring system using the all-orientation search (AOS) routine and a modified c... Bioorg Med Chem. 2010 Feb 15;18(4):1684-701.