Details of the Drug | DrugMAP

General Information of Drug (ID: DMSX09A)

Drug Name	PMID28766366-Compound-Scheme8NCGC-00010037
Drug Type	Small molecular drug
Structure
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 CHEBI:93238 TTD ID D05BVP

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]

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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.