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
CAS Number
50663-54-2
TTD ID
D0Z8EI

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 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.