Details of the Drug

General Information of Drug (ID: DM2R15Q)

Drug Name

DENBUFYLLINE

Synonyms

denbufylline; 57076-71-8; Denbufyllinum [Latin]; Denbufilina [Spanish]; BRL 30892; BRL-30892; UNII-04B949KO6F; 1,3-Di-n-butyl-7-(2-oxopropyl)xanthine; CHEMBL277465; 7-Acetonyl-1,3-dibutylxanthine; C16H24N4O3; 04B949KO6F; 3,7-Dihydro-1,3-dibutyl-7-(2-oxopropyl)-1H-purine-2,6-dione; 1,3-Di-n-butyl-7-(2& -oxopropyl)xanthine; Denbufyllinum; Denbufilina; 1H-Purine-2,6-dione,1,3-dibutyl-3,7-dihydro-7-(2-oxopropyl)-; 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dibutyl-7-(2-oxopropyl)-; Denbufylline [INN:BAN]; Denbufylline [BAN:INN

Indication

Disease Entry	ICD 11	Status	REF
Cognitive impairment	6D71	Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

320.39

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H24N4O3
IUPAC Name: 1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione
Canonical SMILES: CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C=N2)CC(=O)C
InChI: InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3
InChIKey: HJPRDDKCXVCFOH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2984
ChEBI ID: CHEBI:92669
CAS Number: 57076-71-8
TTD ID: D01XHG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphodiesterase 4A (PDE4A)	TTZ97H5	PDE4A_HUMAN	Inhibitor	[2]
Phosphodiesterase 4B (PDE4B)	TTVIAT9	PDE4B_HUMAN	Inhibitor	[2]
Phosphodiesterase 4D (PDE4D)	TTSKMI8	PDE4D_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Cognitive impairment

ICD Disease Classification

6D71

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Phosphodiesterase 4A (PDE4A)	DTT	PDE4A	9.26E-01	-3.01E-03	-0.01
Phosphodiesterase 4B (PDE4B)	DTT	PDE4B	2.75E-01	-0.13	-0.3

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Denbufylline in dementia: a double-blind controlled study. Dement Geriatr Cogn Disord. 1999 Nov-Dec;10(6):505-10.
2	Pyrazolopyrimidine-2,4-dione sulfonamides: novel and selective calcitonin inducers. J Med Chem. 2002 May 23;45(11):2342-5.