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]
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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
CAS Number: 2004-04-8
TTD ID: D0L9WG

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.