Details of the Drug

General Information of Drug (ID: DMHO3N1)

Drug Name
Decoyinine
Synonyms
AC1L1EVQ; UPCMLD-DP098; CBiol_001975; KBioSS_000329; KBioGR_000329; CHEMBL2360461; UPCMLD-DP098:002; UPCMLD-DP098:001; KBio3_000657; KBio2_002897; KBio3_000658; KBio2_005465; KBio2_000329; CTK8A2092; Bio2_000805; Bio2_000325; Bio1_000261; Bio1_001239; HMS1362A11; Bio1_000750; SMP2_000077; IDI1_002080; NCGC00161649-01; NCGC00161649-02
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) 279.25
Logarithm of the Partition Coefficient (xlogp) -1.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C11H13N5O4
IUPAC Name
(2R,3R,4S)-2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylideneoxolane-3,4-diol
Canonical SMILES
C=C1[C@H]([C@H]([C@](O1)(CO)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C11H13N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-4,7-8,17-19H,1-2H2,(H2,12,13,14)/t7-,8-,11-/m1/s1
InChIKey
UZSSGAOAYPICBZ-SOCHQFKDSA-N
Cross-matching ID
PubChem CID
121578
ChEBI ID
CHEMBL1444741
CAS Number
2004-04-8
TTD ID
D0L9WG
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutamine amidotransferase (GMPS) TTCFP0V GUAA_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 High-level production from a baculovirus expression system and biochemical characterization of human GMP synthetase. Protein Expr Purif. 1995 Aug;6(4):487-95.