Details of the Drug

General Information of Drug (ID: DMI2XUQ)

Drug Name
6-Allyloxy-9H-purin-2-ylamine
Synonyms
CHEMBL325053; 50663-54-2; O6-Allylguanine; O6-Substituted Guanine Deriv. 15; 6-prop-2-enoxy-7H-purin-2-amine; NU 2028; AC1L45IB; SCHEMBL1263549; BDBM5475; 6-(prop-2-en-1-yloxy)-9H-purin-2-amine; 9H-Purin-2-amine, 6-(2-propen-1-yloxy)-
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) 191.19
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C8H9N5O
IUPAC Name
6-prop-2-enoxy-7H-purin-2-amine
Canonical SMILES
C=CCOC1=NC(=NC2=C1NC=N2)N
InChI
InChI=1S/C8H9N5O/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h2,4H,1,3H2,(H3,9,10,11,12,13)
InChIKey
HJMGFQNIHIHSCQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
179571
ChEBI ID
CHEMBL325053
CAS Number
50663-54-2
TTD ID
D0Z8EI
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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 Resistance-modifying agents. 8. Inhibition of O(6)-alkylguanine-DNA alkyltransferase by O(6)-alkenyl-, O(6)-cycloalkenyl-, and O(6)-(2-oxoalkyl)gua... J Med Chem. 2000 Nov 2;43(22):4071-83.