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
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
UMSGKTJDUHERQW-UHFFFAOYSA-N
InChIKey
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
Cross-matching ID
PubChem CID
2451
ChEBI ID
CHEBI:31308
CAS Number
57801-81-7
DrugBank ID
DB09017
INTEDE ID
DR0237

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.