THIAMINE

Search structure
Synonyms:
Status: Approved (1985)
Entry Type: Small molecule
Molecule Category: Parent
UNII: X66NSO3N35

Structure
InChI Key JZRWCGZRTZMZEH-UHFFFAOYSA-N
Smile Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17ClN4OS
Molecular Weight 300.81
AlogP 0.61
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 75.91
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 18.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - 333000-565000 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Heart Failure 3 D006333 ClinicalTrials
Hyperemesis Gravidarum 3 D006939 ClinicalTrials
Sepsis 3 D018805 ClinicalTrials
Shock, Septic 3 D012772 ClinicalTrials
Huntington Disease 2 D006816 ClinicalTrials
Heart Arrest 2 D006323 ClinicalTrials
Respiratory Insufficiency 2 D012131 ClinicalTrials
Acidosis, Lactic 2 D000140 ClinicalTrials
Multiple Sclerosis 1 D009103 ClinicalTrials

Related Entries

Scaffolds

Salt
Salt
Mixture
Mixture
Mixture

Cross References

Resources Reference
CAS NUMBER 70-16-6
ChEBI 18385
ChEMBL CHEMBL1547
DrugBank DB00152
DrugCentral 2832
EPA CompTox DTXSID50220251
FDA SRS X66NSO3N35
Human Metabolome Database HMDB00235
Guide to Pharmacology 4629
KEGG C00378
PDB VIB
PharmGKB PA451652
PubChem 1130
SureChEMBL SCHEMBL10075
ZINC ZINC000000049153
CAS NUMBER 70-16-6
ChEBI 18385
ChEMBL CHEMBL1588
DrugBank DB00152
EPA CompTox DTXSID2023648
FDA SRS X66NSO3N35
Human Metabolome Database HMDB00235
Guide to Pharmacology 4629
PDB VIB
PubChem 1130
SureChEMBL SCHEMBL10075
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