Details of the Drug

General Information of Drug (ID: DM7Y9AD)

Drug Name
Microxine
Synonyms microxine; CHEMBL478797; SCHEMBL18686351; BDBM50269842
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Investigative [1]
Therapeutic Class
Analgesics
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 273.27
Logarithm of the Partition Coefficient (xlogp) -0.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C8H11N5O4S
IUPAC Name
2-[(7-methyl-8-oxo-9H-purin-6-yl)amino]ethanesulfonic acid
Canonical SMILES
CN1C2=C(NC1=O)N=CN=C2NCCS(=O)(=O)O
InChI
InChI=1S/C8H11N5O4S/c1-13-5-6(9-2-3-18(15,16)17)10-4-11-7(5)12-8(13)14/h4H,2-3H2,1H3,(H,15,16,17)(H2,9,10,11,12,14)
InChIKey
OTYWCUOKKIHICD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10061827
ChEBI ID
CHEMBL478797
TTD ID
D08JML
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 1 (CDK1) TTH6V3D CDK1_HUMAN Inhibitor [2]
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Pain
ICD Disease Classification MG30-MG3Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 7.93E-04 -0.29 -0.34
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Inhibition of cell cycle oscillation of DNA replication by a selective inhibitor of the cdc2 kinase family, butyrolactone I, in Xenopus egg extracts. Biochem Biophys Res Commun. 1994 Jan 28;198(2):536-45.
2 Microxine, a new cdc2 kinase inhibitor from the Australian marine sponge Microxina species. J Nat Prod. 2001 Apr;64(4):525-6.