THIAMINE HYDROCHLORIDE

Search structure
Trade Names:
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: Salt
UNII: M572600E5P
Parent Compound: THIAMINE

Structure
InChI Key DPJRMOMPQZCRJU-UHFFFAOYSA-M
Smile Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[Cl-]
InChI
InChI=1S/C12H17N4OS.2ClH/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);2*1H/q+1;;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18Cl2N4OS
Molecular Weight 337.28
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

Action Mechanism of Action Reference
None Supplement
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 14.06

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hyperemesis Gravidarum 3 D006939 ClinicalTrials
Heart Arrest 2 D006323 ClinicalTrials
Shock, Septic 2 D012772 ClinicalTrials
Sepsis 2 D018805 ClinicalTrials
Thiamine Deficiency 1 D013832 ClinicalTrials

Related Entries

Scaffolds

Parent
Mixture
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Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Nervous system disorders
17.81
Blood and lymphatic system disorders
13.7
General disorders and administration site conditions
10.96
Neoplasms benign, malignant and unspecified (incl cysts and polyps)
9.59
Psychiatric disorders
8.22
Skin and subcutaneous tissue disorders
8.22
Immune system disorders
6.85
Metabolism and nutrition disorders
6.85
Gastrointestinal disorders
5.48
Injury, poisoning and procedural complications
4.11
Musculoskeletal and connective tissue disorders
4.11
Eye disorders
2.74

Cross References

Resources Reference
ChEBI 49105
ChEMBL CHEMBL1200941
EPA CompTox DTXSID0040622
FDA SRS M572600E5P
PubChem 517305
SureChEMBL SCHEMBL41101
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