Details of the Drug

General Information of Drug (ID: DMGXD5T)

Drug Name
Brotizolam
Synonyms
Brotizolamum; Brotizolamum [INN-Latin]; Lendorm; Lendormin; Mederantil; Sintonal; UMSGKTJDUHERQW-UHFFFAOYSA-N; WE 941; WE-941; brotizolam; 2-Bromo-4-(2-chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine; 2-Bromo-4-(o-chlorophenyl)-9-methyl-6H-thieno(3,2-f)-s-triazolo(4,3-a)(1,4)diazepine; 2-bromo-4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine; 57801-81-7; 5XZM1R3DKF; BRN 0839277; C15H10BrClN4S; CHEMBL32479; EINECS 260-964-5; NCGC00183872-01; UNII-5XZM1R3DKF
ATC Code
N05CD09: Brotizolam
N05CD: Benzodiazepine derivatives
N05C: HYPNOTICS AND SEDATIVES
N05: PSYCHOLEPTICS
N: NERVOUS SYSTEM
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 393.7
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [1]
Bioavailability
70% of drug becomes completely available to its intended biological destination(s) [2]
Clearance
The total body clearance of drug is 109 mL/min []
Half-life
The concentration or amount of drug in body reduced by one-half in 4.4 hours [3]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.01059 micromolar/kg/day [4]
Unbound Fraction
The unbound fraction of drug in plasma is 0.092% [3]
Vd
The volume of distribution (Vd) of drug is 0.63 L/kg []
Chemical Identifiers
Formula
C15H10BrClN4S
IUPAC Name
4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
Canonical SMILES
CC1=NN=C2N1C3=C(C=C(S3)Br)C(=NC2)C4=CC=CC=C4Cl
InChI
InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3
InChIKey
UMSGKTJDUHERQW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2451
ChEBI ID
CHEMBL32479
CAS Number
57801-81-7
UNII
5XZM1R3DKF
DrugBank ID
DB09017
INTEDE ID
DR0237
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 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 BDDCS predictions, self-correcting aspects of BDDCS assignments, BDDCS assignment corrections, and classification for more than 175 additional drugs
2 Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
3 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
4 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
5 Inhibition of the metabolism of brotizolam by erythromycin in humans: in vivo evidence for the involvement of CYP3A4 in brotizolam metabolism. Br J Clin Pharmacol. 2005 Aug;60(2):172-5.