Details of the Drug

General Information of Drug (ID: DMSX09A)

Drug Name
PMID28766366-Compound-Scheme8NCGC-00010037
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 361.4
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H15N3O2S
IUPAC Name
6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
Canonical SMILES
C1OC2=C(O1)C=C(C=C2)C3=CC4=C(C=C3)N=CN=C4NCC5=CC=CS5
InChI
InChI=1S/C20H15N3O2S/c1-2-15(26-7-1)10-21-20-16-8-13(3-5-17(16)22-11-23-20)14-4-6-18-19(9-14)25-12-24-18/h1-9,11H,10,12H2,(H,21,22,23)
InChIKey
QFBOPHGXTBOQRN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3232621
ChEBI ID
CHEMBL567331
TTD ID
D05BVP
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP 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]
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.