Details of the Drug

General Information of Drug (ID: DMO1IHL)

Drug Name
PMID17935984C1
Synonyms CHEBI:45030; 1you; AC1LCVYP; GTPL6526; BDBM50224854; DB08388
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Clinical trial [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 402.4
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H19FN2O6
IUPAC Name
5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione
Canonical SMILES
CCOCCC1(C(=O)NC(=O)NC1=O)OC2=CC=C(C=C2)OC3=CC=C(C=C3)F
InChI
InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)
InChIKey
XRSYNYGEEYTXJV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
657061
ChEBI ID
CHEBI:45030
DrugBank ID
DB08388
TTD ID
D0A4RF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-13 (MMP-13) TTHY57M MMP13_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 Pain
ICD Disease Classification MG30-MG3Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Matrix metalloproteinase-13 (MMP-13) DTT MMP13 1.25E-03 0.76 1.3
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Potent, selective spiropyrrolidine pyrimidinetrione inhibitors of MMP-13. Bioorg Med Chem Lett. 2007 Dec 1;17(23):6529-34.