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]
ATC Code
R03DA08: Bamifylline
R03DA: Xanthines
R03D: OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03: DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R: RESPIRATORY SYSTEM
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
CHEMBL135605
CAS Number
2016-63-9
UNII
ZTY15D026H
DrugBank ID
DB13203
TTD ID
D0O7SP
INTEDE ID
DR0172
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.