Details of the Drug

General Information of Drug (ID: DMY9TCW)

Drug Name

Bromazepam

Synonyms

Bromazepamum; Calmepam; Compedium; Compendium; Creosedin; Durazanil; Lectopam; Lekotam; Lexaurin; Lexilium; Lexomil; Lexotan; Lexotanil; Normoc; Somalium; Ultramidol; Bromazepamum [Latin]; LA Xvii; KL 001; Ro 53350; Apo-Bromazepam; Brazepam (TN); Bromaze (TN); Bromazepam(USAN; Bromazepamum [INN-Latin]; Gen-Bromazepam; KL-001; Lectopam (TN); Lexotan (TN); Novo-bromazepam; Nu-Bromazepam; Ro 4-9253; Ro 5-3350; Bromazepam (JP15/USAN/INN); Bromazepam [USAN:INN:BAN:JAN]; 1,3-Dihydro-7-bromo-5-(2-pyridyl)-2H-1,4-benzodiazepin-2-one; 7-Bromo-1,3-dihydro-5-(2-pyridyl)-2H-1,4-benzdiazepin-2-one; 7-Bromo-1,3-dihydro-5-(2-pyridyl)-2H-1,4-benzodiazepin-2-one; 7-Bromo-5-(2-pyridyl)-3H-1,4-benzodiaxepin-2(1H)-one; 7-Bromo-5-(2-pyridyl)-3H-1,4-benzodiazepin-2(1H)-one; 7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one

Indication

Disease Entry	ICD 11	Status	REF
Anxiety disorder	6B00-6B0Z	Approved	[1]
Panic attacks	MB23.H	Approved	[1]
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Therapeutic Class

Hypnotics and Sedatives

Affected Organisms

Humans and other mammals

ATC Code

N05BA08: Bromazepam

N05BA: Benzodiazepine derivatives

N05B: ANXIOLYTICS

N05: PSYCHOLEPTICS

N: NERVOUS SYSTEM

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

316.15

Logarithm of the Partition Coefficient (xlogp)

1.7

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 1: high solubility and high permeability [2]
Bioavailability: 84% of drug becomes completely available to its intended biological destination(s) [3]
Clearance: The clearance of drug is 0.82 mL/min/kg []
Half-life: The concentration or amount of drug in body reduced by one-half in 10 - 20 hours [4]
Metabolism: The drug is metabolized via the hepatic []
MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 1.3556 micromolar/kg/day [5]
Unbound Fraction: The unbound fraction of drug in plasma is 0.48% [4]
Vd: The volume of distribution (Vd) of drug is 1.56 L/kg []
Water Solubility: The ability of drug to dissolve in water is measured as 0.17 mg/mL [2]

Chemical Identifiers

Formula: C14H10BrN3O
IUPAC Name: 7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one
Canonical SMILES: C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3
InChI: InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)
InChIKey: VMIYHDSEFNYJSL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2441
ChEBI ID: CHEBI:31302
CAS Number: 1812-30-2
UNII: X015L14V0O
DrugBank ID: DB01558
TTD ID: D0E3FD
INTEDE ID: DR0231

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamate receptor AMPA (GRIA)	TTAN6JD	NOUNIPROTAC	Binder	[6]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Mephenytoin 4-hydroxylase (CYP2C19)	DEGTFWK	CP2CJ_HUMAN	Substrate	[7]
Cytochrome P450 1A2 (CYP1A2)	DEJGDUW	CP1A2_HUMAN	Substrate	[7]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Aldo-keto reductase family 1 member C3 (AKR1C3)	OTU2SXBA	AK1C3_HUMAN	Gene/Protein Processing	[8]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Anxiety disorder

ICD Disease Classification

6B00-6B0Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Glutamate receptor AMPA (GRIA)	DTT	NO-GeName	1.79E-04	-0.69	-0.58
Cytochrome P450 1A2 (CYP1A2)	DME	CYP1A2	7.36E-01	1.62E-02	1.08E-01
Mephenytoin 4-hydroxylase (CYP2C19)	DME	CYP2C19	2.40E-01	-3.31E-02	-1.97E-01

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Drug information of Bromazepam, 2008. eduDrugs.
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	Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
6	Glutamatergic and GABAergic modulations of ultrasonic vocalizations during maternal separation distress in mouse pups. Psychopharmacology (Berl). 2009 May;204(1):61-71.
7	Selective serotonin reuptake inhibitors and CNS drug interactions. A critical review of the evidence. Clin Pharmacokinet. 1997 Dec;33(6):454-71.
8	Substrate specificity of human 3(20)alpha-hydroxysteroid dehydrogenase for neurosteroids and its inhibition by benzodiazepines. Biol Pharm Bull. 2002 Apr;25(4):441-5.