Details of the Drug

General Information of Drug (ID: DM84AD1)

Drug Name

Arofylline

Synonyms

Arofyllin; KM09088; Arofylline (USAN/INN); 3-(4-chlorophenyl)-1-propyl-3,7-dihydro-1H-purine-2,6-dione; 3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione

Indication

Disease Entry	ICD 11	Status	REF
Chronic obstructive pulmonary disease	CA22	Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

304.73

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H13ClN4O2
IUPAC Name: 3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione
Canonical SMILES: CCCN1C(=O)C2=C(N=CN2)N(C1=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C14H13ClN4O2/c1-2-7-18-13(20)11-12(17-8-16-11)19(14(18)21)10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,16,17)
InChIKey: GVTLDPJNRVMCAL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 166553
CAS Number: 136145-07-8
TTD ID: D0T0NG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphodiesterase 4 (PDE4)	TTV5CGO	NOUNIPROTAC	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Emerging drugs for the treatment of chronic obstructive pulmonary disease. Expert Opin Emerg Drugs. 2006 May;11(2):275-91.