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
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

265.36

Topological Polar Surface Area (xlogp)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Absorption: The drug is absorbed by both active and passive processes [2]
BDDCS Class: Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 3: high solubility and low permeability [3]
Elimination: 90% of drug is excreted from urine in the unchanged form [3]
Metabolism: The drug is metabolized via the hepatic [2]
MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 5.55163 micromolar/kg/day [4]
Water Solubility: The ability of drug to dissolve in water is measured as 27 mg/mL [3]

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: CHEBI:18385
CAS Number: 70-16-6
DrugBank ID: DB00152
TTD ID: D07TYL
VARIDT ID: DR01129

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	[5]
Solute carrier family 19 member 3 (SLC19A3)	TT9BTWM	S19A3_HUMAN	Modulator	[6]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	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).
2	FDA approval: ado-trastuzumab emtansine for the treatment of patients with HER2-positive metastatic breast cancer. Clin Cancer Res. 2014 Sep 1;20(17):4436-41.
3	BDDCS applied to over 900 drugs
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	Cloning of the human thiamine transporter, a member of the folate transporter family. J Biol Chem. 1999 Nov 5;274(45):31925-9.
6	SLC19A3 encodes a second thiamine transporter ThTr2. Biochim Biophys Acta. 2001 Nov 29;1537(3):175-8.