Details of the Drug

General Information of Drug (ID: DMVBKLO)

Drug Name

ALBIFYLLINE

Synonyms

HWA-138; Albifylline; 1-(5-Hydroxy-5-methylhexyl)-3-methylxanthine

Indication

Disease Entry	ICD 11	Status	REF
Sepsis	1G40-1G41	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

280.32

Logarithm of the Partition Coefficient (xlogp)

1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H20N4O3
IUPAC Name: 1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione
Canonical SMILES: CC(C)(CCCCN1C(=O)C2=C(N=CN2)N(C1=O)C)O
InChI: InChI=1S/C13H20N4O3/c1-13(2,20)6-4-5-7-17-11(18)9-10(15-8-14-9)16(3)12(17)19/h8,20H,4-7H2,1-3H3,(H,14,15)
InChIKey: NWXULHNEYYFVMF-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003224)
2	Enhanced tumor necrosis factor suppression and cyclic adenosine monophosphate accumulation by combination of phosphodiesterase inhibitors and prostanoids. Eur J Immunol. 1995 Jan;25(1):147-53.