Details of the Drug

General Information of Drug (ID: DMNSJ7V)

Drug Name
Tropisetron
Synonyms
Navoban; Novaban; TKT; ICS-205930; Navoban (TN); Tropisetron (INN); [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate; (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate
Indication
Disease Entry ICD 11 Status REF
Fibromyalgia MG30.01 Approved [1], [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 284.35
Topological Polar Surface Area (xlogp) 3.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [3]
Bioavailability
66% of drug becomes completely available to its intended biological destination(s) [4]
Clearance
The clearance of drug is 1800 mL/min [5]
Elimination
8% of drug is excreted from urine in the unchanged form [3]
Half-life
The concentration or amount of drug in body reduced by one-half in 5.7 hours [6]
Metabolism
The drug is metabolized via the hydroxylation at the 5, 6 or 7 positions of its indole ring, followed by a conjugation reaction to the glucuronide or sulphate [7]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.2512 micromolar/kg/day [8]
Vd
The volume of distribution (Vd) of drug is 400-600 L [5]
Water Solubility
The ability of drug to dissolve in water is measured as 11 mg/mL [3]
Chemical Identifiers
Formula
C17H20N2O2
IUPAC Name
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
Canonical SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43
InChI
InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13?
InChIKey
ZNRGQMMCGHDTEI-FUNVUKJBSA-N
Cross-matching ID
PubChem CID
656665
ChEBI ID
CHEBI:32269
CAS Number
89565-68-4
DrugBank ID
DB11699
TTD ID
D0K0KH
INTEDE ID
DR1653

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 3A receptor (HTR3A) TTPC4TU 5HT3A_HUMAN Antagonist [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [9]
Cytochrome P450 2D6 (CYP2D6) DECB0K3 CP2D6_HUMAN Substrate [10]
Cytochrome P450 2C9 (CYP2C9) DE5IED8 CP2C9_HUMAN Substrate [11]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Fibromyalgia
ICD Disease Classification MG30.01
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 3A receptor (HTR3A) DTT HTR3A 6.60E-01 1.08E-02 0.04
Cytochrome P450 2D6 (CYP2D6) DME CYP2D6 8.20E-01 -1.63E-03 -1.13E-02
Cytochrome P450 2C9 (CYP2C9) DME CYP2C9 7.48E-04 3.43E-01 6.77E-01
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 9.40E-01 -2.17E-02 -4.03E-02
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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