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
TTD ID
D07BWC

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.