Details of the Drug

General Information of Drug (ID: DM3Q1FT)

Drug Name
PMID28766366-Compound-Scheme27LeucettamineB
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 245.23
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H11N3O3
IUPAC Name
(5Z)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one
Canonical SMILES
CN1C(=O)/C(=C/C2=CC3=C(C=C2)OCO3)/N=C1N
InChI
InChI=1S/C12H11N3O3/c1-15-11(16)8(14-12(15)13)4-7-2-3-9-10(5-7)18-6-17-9/h2-5H,6H2,1H3,(H2,13,14)/b8-4-
InChIKey
PKEDBIGNILOTHW-YWEYNIOJSA-N
Cross-matching ID
PubChem CID
10037501
ChEBI ID
CHEMBL485053
TTD ID
D0NS6I
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
Dual-specificity tyrosine-phosphorylation regulated kinase 1A (DYRK1A) TTSBVFO DYR1A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Dual-specificity tyrosine phosphorylation-regulated kinase 1A (DYRK1A) inhibitors: a survey of recent patent literature.Expert Opin Ther Pat. 2017 Nov;27(11):1183-1199.