Details of the Drug

General Information of Drug (ID: DMF3X40)

Drug Name
PMID28766366-Compound-Scheme21Right
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 328.4
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H20N2O2S
IUPAC Name
3-(2,7-dimethoxyacridin-9-yl)sulfanylpropan-1-amine
Canonical SMILES
COC1=CC2=C(C=C1)N=C3C=CC(=CC3=C2SCCCN)OC
InChI
InChI=1S/C18H20N2O2S/c1-21-12-4-6-16-14(10-12)18(23-9-3-8-19)15-11-13(22-2)5-7-17(15)20-16/h4-7,10-11H,3,8-9,19H2,1-2H3
InChIKey
ZFOMCSNUEHMROO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53390843
ChEBI ID
CHEMBL5095897
TTD ID
D07BWC
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE 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]
Dual-specificity tyrosine-phosphorylation regulated kinase 1B (DYRK1B) TTYGQ8A DYR1B_HUMAN Inhibitor [1]
Dual-specificity tyrosine-phosphorylation regulated kinase 2 (DYRK2) TT84OS6 DYRK2_HUMAN Inhibitor [1]
Dual-specificity tyrosine-phosphorylation regulated kinase 3 (DYRK3) TTV4EX0 DYRK3_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.