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

Topological Polar Surface Area (xlogp)

1.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

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11	Identification of P450 enzymes involved in metabolism of verapamil in humans. Naunyn Schmiedebergs Arch Pharmacol. 1993 Sep;348(3):332-7.
12	Metabolism and metabolic inhibition of xanthotoxol in human liver microsomes. Evid Based Complement Alternat Med. 2016;2016:5416509.