Details of the Drug

General Information of Drug (ID: DMFI7A8)

Drug Name
6-Benzyloxy-9H-purin-2-ylamine
Synonyms
6-O-Benzylguanine; 19916-73-5; 6-(Benzyloxy)-7H-purin-2-amine; 2-amino-6-benzyloxypurine; 6-(benzyloxy)-9H-purin-2-amine; 2-Amino-6-(benzyloxy)purine; O(6)-Bgua; 6-(Benzyloxy)guanine; 6-Benzyloxyguanine; 6-Benzyloxy guanine; 6-(Phenylmethoxy)-1H-purin-2-amine; 2-Amino-6-(phenylmethoxy)-9H-purine; O6-BG; UNII-01KC87F8FE; 1H-Purin-2-amine, 6-(phenylmethoxy)-; 6-BENZYLGUANINE; Purine, 2-amino-6-(benzyloxy)-; NSC 637037; CHEMBL407874; 01KC87F8FE; 6-benzyloxy-7H-purin-2-amine
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) 241.25
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C12H11N5O
IUPAC Name
6-phenylmethoxy-7H-purin-2-amine
Canonical SMILES
C1=CC=C(C=C1)COC2=NC(=NC3=C2NC=N3)N
InChI
InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
InChIKey
KRWMERLEINMZFT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4578
ChEBI ID
CHEMBL407874
CAS Number
19916-73-5
UNII
01KC87F8FE
DrugBank ID
DB11919
TTD ID
D0B5BG
INTEDE ID
DR0022
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE 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]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [2]
Cytochrome P450 1A2 (CYP1A2) DEJGDUW CP1A2_HUMAN Substrate [2]
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.
2 Human liver oxidative metabolism of O6-benzylguanine. Biochem Pharmacol. 1995 Oct 26;50(9):1385-9.