Details of the Drug

General Information of Drug (ID: DMSHW2E)

Drug Name
[3H]thiamine
Synonyms
thiamin; Aneurin; Antiberiberi factor; Thiadoxine; Betaxin; thiaminium; Vitaneuron; Biamine; Bequin; Bewon; Thiamine ion; thiamine(1+) ion; thiamine(1+); Clotiamina; Bethiazine; Vinothiam; Tiaminal; Thiaminal; Metabolin; Eskaphen; Bithiamin; Tiamidon; Thiavit; Benerva; Begiolan; Thiamol; Bivatin; Bevitine; Beatine; Slowten; Eskapen; Bevitex; Biuno; Berin; Bivita; Beuion; Bedome; Hybee; Apate drops; Lixa-beta; Vetalin S; Thiamin dichloride; [3H]-thiamine; [3H]vitamin B1
Indication
Disease Entry ICD 11 Status REF
Hyperemesis gravidarum N.A. Approved [1]
Vitamin B12 deficiency 5B5F Approved [1]
Vitamin deficiency 5B55-5B71 Approved [2]
Wernicke-Korsakoff Syndrome 5B5A.1 Approved [1]
Discovery agent N.A. Investigative [3]
Pernicious anemia N.A. Investigative [1]
⏷ Show the Full List of Indication(s)
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 265.36
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
ADMET Property
Absorption
The drug is absorbed by both active and passive processes []
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 3: high solubility and low permeability [4]
Elimination
90% of drug is excreted from urine in the unchanged form [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 5.55163 micromolar/kg/day [5]
Water Solubility
The ability of drug to dissolve in water is measured as 27 mg/mL [4]
Chemical Identifiers
Formula
C12H17N4OS+
IUPAC Name
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol
Canonical SMILES
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO
InChI
InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
InChIKey
JZRWCGZRTZMZEH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1130
ChEBI ID
CHEMBL1547
CAS Number
70-16-6
UNII
4ABT0J945J
DrugBank ID
DB00152
TTD ID
D07TYL
VARIDT ID
DR01129
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Solute carrier family 19 member 2 (SLC19A2) TT2A1DZ S19A2_HUMAN Modulator [6]
Solute carrier family 19 member 3 (SLC19A3) TT9BTWM S19A3_HUMAN Modulator [7]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Thiamine transporter 1 (SLC19A2) OTH5SB0M S19A2_HUMAN Gene/Protein Processing [8]
Thiamine transporter 2 (SLC19A3) OTOWP1CT S19A3_HUMAN Gene/Protein Processing [8]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 A standard database for drug repositioning. Sci Data. 2017 Mar 14;4:170029.
2 The Effects of Genetic Mutations and Drugs on the Activity of the Thiamine Transporter, SLC19A2. AAPS J. 2021 Mar 1;23(2):35.
3 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4628).
4 BDDCS applied to over 900 drugs
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 Cloning of the human thiamine transporter, a member of the folate transporter family. J Biol Chem. 1999 Nov 5;274(45):31925-9.
7 SLC19A3 encodes a second thiamine transporter ThTr2. Biochim Biophys Acta. 2001 Nov 29;1537(3):175-8.
8 Thiamin uptake by the human-derived renal epithelial (HEK-293) cells: cellular and molecular mechanisms. Am J Physiol Renal Physiol. 2006 Oct;291(4):F796-805. doi: 10.1152/ajprenal.00078.2006. Epub 2006 May 16.