Details of the Drug

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

ATC Code

A11DA01: Vitamin B1

A11DA: Vitamin B1, plain

A11D: VITAMIN B1, PLAIN AND IN COMBINATION WITH VITAMIN B6 AND B12

A11: VITAMINS

A: ALIMENTARY TRACT AND METABOLISM

A11DA01: Vitamin B1

A11DA: Vitamin B1, plain

A11D: VITAMIN B1, PLAIN AND IN COMBINATION WITH VITAMIN B6 AND B12

A11: VITAMINS

A: ALIMENTARY TRACT AND METABOLISM

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

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

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: CHEMBL33283
CAS Number: 59-43-8
TTD ID: D06PQT
VARIDT ID: DR00117

Drug-Molecule Activity Atlas (DMA)^NEW

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Drug ADMET Endpoint Profile (DAE)^NEW

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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)

MIA Detail

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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.