Details of the Drug

General Information of Drug (ID: DMZFICR)

Drug Name

Bevantolol

Synonyms

Bevantololum; Bevantolol [INN:BAN]; Bevantololum [INN-Latin]; (+-)-bevantolol; 1-((2-(3,4-Dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-2-propanol; 1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-2-propanol; 1-(3,4-Dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol; 1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol; 1-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-3-m-tolyloxy-propan-2-ol; 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol; 1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Approved	[1]

Therapeutic Class

Antihypertensive Agents

Affected Organisms

Humans and other mammals

ATC Code

C07AB06: Bevantolol

C07AB: Beta blocking agents, selective

C07A: BETA BLOCKING AGENTS

C07: BETA BLOCKING AGENTS

C: CARDIOVASCULAR SYSTEM

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

345.4

Logarithm of the Partition Coefficient (xlogp)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

BDDCS Class: Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 2: low solubility and high permeability [2]
Bioavailability: 57% of drug becomes completely available to its intended biological destination(s) [3]
Clearance: The drug present in the plasma can be removed from the body at the rate of 5.5 mL/min/kg [4]
Elimination: 8% of drug is excreted from urine in the unchanged form [2]
Half-life: The concentration or amount of drug in body reduced by one-half in 1.9 hours [4]
Unbound Fraction: The unbound fraction of drug in plasma is 0.015% [4]
Vd: Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.67 L/kg [4]
Water Solubility: The ability of drug to dissolve in water is measured as 0.1843 mg/mL [2]

Chemical Identifiers

Formula: C20H27NO4
IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol
Canonical SMILES: CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O
InChI: InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3
InChIKey: HXLAFSUPPDYFEO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2372
ChEBI ID: CHEMBL238698
CAS Number: 59170-23-9
UNII: 34ZXW6ZV21
DrugBank ID: DB01295
TTD ID: D01SAT
INTEDE ID: DR0207

Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Antagonist	[5]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 2D6 (CYP2D6)_{Main DME}	DECB0K3	CP2D6_HUMAN	Substrate	[6]

Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Hypertension

ICD Disease Classification

BA00-BA04

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49
Cytochrome P450 2D6 (CYP2D6)	DME	CYP2D6	7.30E-01	-1.91E-02	-1.41E-01

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77.
2	BDDCS applied to over 900 drugs
3	Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
4	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
5	Determination of bevantolol in human plasma by high performance liquid chromatography using solid phase extraction technique. Arch Pharm Res. 2007 Jul;30(7):890-7.
6	Application of substrate depletion assay to evaluation of CYP isoforms responsible for stereoselective metabolism of carvedilol. Drug Metab Pharmacokinet. 2016 Dec;31(6):425-432.