Details of the Drug

General Information of Drug (ID: DM53VA8)

Drug Name

CVT-7124

Synonyms

CVT-7124; CHEMBL251876; SCHEMBL1945825; BDBM50233088; 1-ethyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione

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)

404.3

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C18H15F3N6O2
IUPAC Name: 1-ethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione
Canonical SMILES: CCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CN(N=C3)CC4=CC(=CC=C4)C(F)(F)F
InChI: InChI=1S/C18H15F3N6O2/c1-2-27-16(28)13-15(25-17(27)29)24-14(23-13)11-7-22-26(9-11)8-10-4-3-5-12(6-10)18(19,20)21/h3-7,9H,2,8H2,1H3,(H,23,24)(H,25,29)
InChIKey: OFXKKKKJJGJUBD-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Insights into binding modes of adenosine A(2B) antagonists with ligand-based and receptor-based methods. Eur J Med Chem. 2010 Aug;45(8):3459-71.