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
Topological Polar Surface Area (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
CAS Number
19916-73-5
DrugBank ID
DB11919
TTD ID
D0B5BG
INTEDE ID
DR0022

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

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