Details of the Drug

General Information of Drug (ID: DMZQU90)

Drug Name

LUF-5853

Synonyms

LUF-5853; CHEMBL176295; SCHEMBL6105939; KQKVGJJOJHCKQA-UHFFFAOYSA-N; BDBM50163463; 2-amino-4-(benzo[d][1,3]dioxol-5-yl)-6-(2-hydroxyethylthio)pyridine-3,5-dicarbonitrile; 2-Amino4-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethyl)sulfanyl-3,5-pyridinedicarbonitrile; 2-Amino-4-benzo[1,3]dioxol-5-yl-6-(2-hydroxy-ethylsulfanyl)-pyridine-3,5-dicarbonitrile

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

340.4

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C16H12N4O3S
IUPAC Name: 2-amino-4-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C3=C(C(=NC(=C3C#N)SCCO)N)C#N
InChI: InChI=1S/C16H12N4O3S/c17-6-10-14(9-1-2-12-13(5-9)23-8-22-12)11(7-18)16(20-15(10)19)24-4-3-21/h1-2,5,21H,3-4,8H2,(H2,19,20)
InChIKey: KQKVGJJOJHCKQA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9884349
TTD ID: D0H2VA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A1 receptor (ADORA1)	TTK25J1	AA1R_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	A new generation of adenosine receptor antagonists: from di- to trisubstituted aminopyrimidines. Bioorg Med Chem. 2008 Mar 15;16(6):2741-52.