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
Structure
3D MOL 2D MOL
#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
CAS Number
127116-64-7
TTD ID
D07BTU

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.