Details of the Drug

General Information of Drug (ID: DMUFSE2)

Drug Name
6-Benzyloxy-5-nitroso-pyrimidine-2,4-diamine
Synonyms
101724-61-2; 2,4-Pyrimidinediamine, 5-nitroso-6-(phenylmethoxy)-; CHEMBL71484; 6-(benzyloxy)-5-nitrosopyrimidine-2,4-diamine; pyrimidine deriv. 1g; NU 6039; 6-Benzyloxy-5-nitroso-pyrimidine-2,4-diamine; AC1L48AH; 5-nitroso-6-phenylmethoxypyrimidine-2,4-diamine; BDBM5573; SCHEMBL2054835; DTXSID50144145; MBQPVHNJEDDVCF-UHFFFAOYSA-N; ZINC6096446; AKOS028111161; 2,4-diamino-6-benzyloxy-5-nitrosopyrimidine; 2,6-Diamino-4-benzyloxy-5-nitrosopyrimidine; 2,4-Diamino-5-nitroso-6-benzyloxypyrimidine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 245.24
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
C11H11N5O2
IUPAC Name
5-nitroso-6-phenylmethoxypyrimidine-2,4-diamine
Canonical SMILES
C1=CC=C(C=C1)COC2=NC(=NC(=C2N=O)N)N
InChI
InChI=1S/C11H11N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,12,13,14,15)
InChIKey
MBQPVHNJEDDVCF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
181029
ChEBI ID
CHEMBL71484
CAS Number
101724-61-2
TTD ID
D04RNU
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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]
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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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.