Details of the Drug

General Information of Drug (ID: DMLU8NX)

Drug Name
Benserazide
Synonyms
benserazide; Serazide; 322-35-0; Benseraszide; Benserazida; Benserazidum; Ro 4-4602; Ro 44602; DL-Serine 2-(2,3,4-trihydroxybenzyl)hydrazide; Benserazidum [INN-Latin]; Benserazida [INN-Spanish]; Benserazide [USAN:INN:BAN]; DL-Seryltrihydroxybenzylhydrazine; C10H15N3O5; BRN 3984490; DL-Serine, 2-((2,3,4-trihydroxyphenyl)methyl)hydrazide; CHEBI:64187; DL-Serine 2-((2,3,4-trihydroxyphenyl)methyl)hydrazide; Serine, 2-(2,3,4-trihydroxybenzyl)hyrazide, DL-; DL-serine 2-[(2,3,4-trihydroxyphenyl)methyl]hydrazide
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 257.24
Logarithm of the Partition Coefficient (xlogp) -1.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 7
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [1]
Elimination
Benserazide is rapidly excreted in the urine in the form of metabolites, mostly within the first 6 hours of administration, 85% of urinary excretion occurs within 12 hours [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 1.5 hours [3]
Metabolism
The drug is metabolized via the liver []
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 11.09567 micromolar/kg/day [4]
Chemical Identifiers
Formula
C10H15N3O5
IUPAC Name
2-amino-3-hydroxy-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide
Canonical SMILES
C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O
InChI
InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)
InChIKey
BNQDCRGUHNALGH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2327
ChEBI ID
CHEBI:64187
CAS Number
322-35-0
DrugBank ID
DB12783
TTD ID
D0X8ED
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatic-L-amino-acid decarboxylase (DDC) TTN451K DDC_HUMAN Inhibitor [5]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Catechol O-methyltransferase (COMT) OTPWKTQG COMT_HUMAN Biotransformations [6]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Aromatic-L-amino-acid decarboxylase (DDC) DTT DDC 7.84E-03 -1.49 -1.01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 BDDCS applied to over 900 drugs
2 Electronic Medicines Compendium: Madopar (levodopa/benserazide hydrochloride) 200mg/50mg Hard Capsules Monograph
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 Catechol-O-methyltransferase inhibitors in the management of Parkinson's disease. Semin Neurol. 2001;21(1):15-22.
6 Molecular mechanisms controlling the rate and specificity of catechol O-methylation by human soluble catechol O-methyltransferase. Mol Pharmacol. 2001 Feb;59(2):393-402. doi: 10.1124/mol.59.2.393.