Details of the Drug

General Information of Drug (ID: DMK8XIO)

• Drug Name: 6-Benzyloxy-5-nitro-pyrimidine-2,4-diamine
• Synonyms: CHEMBL121479; 127116-64-7; 2,4-Pyrimidinediamine, 5-nitro-6-(phenylmethoxy)-; ACMC-20msby; 6-Benzyloxy-5-nitro-pyrimidine-2,4-diamine; SCHEMBL3309544; CTK0F6457; DTXSID40431990; VLVHHGNPHBVEIG-UHFFFAOYSA-N; BDBM50062813; AKOS030620964; 6-Benzyloxy-5-nitropyrimidine-2,4-diamine; 2,4-Diamino-6-benzyloxy-5-nitropyrimidine

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); 261.24
  Logarithm of the Partition Coefficient (xlogp); 1.7
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C11H11N5O3
  IUPAC Name: 5-nitro-6-phenylmethoxypyrimidine-2,4-diamine
  Canonical SMILES: C1=CC=C(C=C1)COC2=NC(=NC(=C2[N+](=O)[O-])N)N
  InChI: InChI=1S/C11H11N5O3/c12-9-8(16(17)18)10(15-11(13)14-9)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,12,13,14,15)
  InChIKey: VLVHHGNPHBVEIG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9860003
  ChEBI ID: CHEMBL121479
  CAS Number: 127116-64-7
  TTD ID: D07BTU
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
O-6-methylguanine-DNA-alkyltransferase (MGMT)	TTJ8DV7	MGMT_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
O-6-methylguanine-DNA-alkyltransferase (MGMT)	DTT	MGMT	1.21E-12	-0.31	-0.83

References

• [1] Inhibition of human O6-alkylguanine-DNA alkyltransferase and potentiation of the cytotoxicity of chloroethylnitrosourea by 4(6)-(benzyloxy)-2,6(4)-... J Med Chem. 1998 Feb 12;41(4):503-8.