General Information of Drug (ID: DMZ1WXJ)

Drug Name
Vitamin B1
Synonyms
59-43-8; Thiamine monochloride; Aneurine; 3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride; Tiamina; Oryzanin; Thiaminum; Oryzanine; Bethiamin; Vitaneurin; Beivon; Apatate drape; Thiamine, chloride; B-Amin; Thiamine [INN:BAN]; Tiamina [INN-Spanish]; Thiaminum [INN-Latin]; UNII-X66NSO3N35; CCRIS 5823; HSDB 220; thiamine(1+) chloride; EINECS 200-425-3; X66NSO3N35; CHEBI:33283; AK109288; Thiamine (Vit B1); Thiazolium,
Indication
Disease Entry ICD 11 Status REF
Vitamin B1 deficiency 5B5A Approved [1]
Therapeutic Class
Vitamins
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0
Molecular Weight 300.81
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 4
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C12H17ClN4OS
IUPAC Name
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride
Canonical SMILES
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Cl-]
InChI
InChI=1S/C12H17N4OS.ClH/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);1H/q+1;/p-1
InChIKey
MYVIATVLJGTBFV-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
6042
ChEBI ID
CHEBI:33283
CAS Number
59-43-8
TTD ID
D06PQT
VARIDT ID
DR00117

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Pyruvate decarboxylase (Bact aceE) TT8RHGB ODP1_ECOLI Cofactor [2]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Choline transporter-like protein 4 (SLC44A4) DT8KXR9 CTL4_HUMAN Substrate [3]
Putative thiamine transporter SLC35F3 (SLC35F3) DTEHSG0 S35F3_HUMAN Substrate [4]
Thiamine transporter 2 (SLC19A3) DT39CEA S19A3_HUMAN Substrate [5]
Molecular Interaction Atlas (MIA) 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: 4629).
2 Vitamins and cofactors: highlights of ESBOC 2009. Nat Chem Biol. 2009 Aug;5(8):530-3.
3 Molecular identification and functional characterization of the human colonic thiamine pyrophosphate transporter. J Biol Chem. 2017 Oct 6;292(40):16526.
4 Genetic implication of a novel thiamine transporter in human hypertension. J Am Coll Cardiol. 2014 Apr 22;63(15):1542-55.
5 Folate and thiamine transporters mediated by facilitative carriers (SLC19A1-3 and SLC46A1) and folate receptors. Mol Aspects Med. 2013 Apr-Jun;34(2-3):373-85.