Details of the Drug

General Information of Drug (ID: DMYC1DW)

Drug Name

CVT-6694

Synonyms

CVT-6694; CHEMBL252048; SCHEMBL242234; BDBM50233086

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)

452.9

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C20H17ClN8O3
IUPAC Name: 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione
Canonical SMILES: CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CN(N=C3)CC4=NOC(=N4)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C20H17ClN8O3/c1-2-7-29-19(30)15-17(26-20(29)31)25-16(24-15)12-8-22-28(9-12)10-14-23-18(32-27-14)11-3-5-13(21)6-4-11/h3-6,8-9H,2,7,10H2,1H3,(H,24,25)(H,26,31)
InChIKey: HWHLLTUJISZFDN-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.