Details of the Drug

General Information of Drug (ID: DMXLHYN)

Drug Name
Bamifylline
Synonyms
Bamifylline hydrochloride; Trentadil; Pulmac; Bamifylline HCl; Bamiphylline hydrochloride; 20684-06-4; mono-HCl; Benzetamophylline hydrochloride; UNII-66466QLM3S; 8102 CB; BAX 2793Z; Bamifylline hydrochloride [USAN]; EINECS 243-967-6; AC 3810; CB 8102; 66466QLM3S; 8-Benzyl-7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)theophylline monohydrochloride; 8'-Benzyl-7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)theophylline hydrochloride; 8-Benzyl-7-(N-ethyl-N-(beta-hydroxyethyl)aminoethyl)theophylline hydrochloride
Indication
Disease Entry ICD 11 Status REF
Chronic obstructive pulmonary disease CA22 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 385.5
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H27N5O3
IUPAC Name
8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
Canonical SMILES
CCN(CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3)CCO
InChI
InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3
InChIKey
VVUYEFBRTFASAH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16229
ChEBI ID
CHEBI:135605
CAS Number
2016-63-9
DrugBank ID
DB13203
TTD ID
D0O7SP
INTEDE ID
DR0172

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 1A2 (CYP1A2)
Main DME 		DEJGDUW CP1A2_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 PharmGKB summary: caffeine pathway. Pharmacogenet Genomics. 2012 May;22(5):389-95.