Natural Product: NPC189436

Natural Product ID:  NPC189436
Common Name:   Thiamine Hydrochloride
IUPAC Name:   [5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-yl]azanium;dichloride
Synonyms:   Aneurine HCl; Benerva; Betalin S; Bevitine; Bevitol; Thiamine Disulfide; Thiamine HCl; Tyvera; Vit B1; Vit B1 Thiamin; Vitamin B1
Molecular Formula:   C12H17N4OS.2ClH
Standard InCHIKey:  DPJRMOMPQZCRJU-UHFFFAOYSA-M
Standard 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
Canonical SMILES:  OCCc1sc[n+](c1C)Cc1cnc([nH]c1=N)C.Cl.[Cl-]
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO13291 Changium smyrnioides Species Apiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3 Individual Protein Thioredoxin glutathione reductase Schistosoma mansoni Potency = 50118.7 nM PubChem BioAssay data set
NPT56 Individual Protein Beta-lactamase AmpC Escherichia coli K-12 Potency = 7943.3 nM PubChem BioAssay data set
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency 8912.5 nM PubChem BioAssay data set
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency 39810.7 nM PubChem BioAssay data set
NPT445 Individual Protein Peripheral myelin protein 22 Rattus norvegicus Potency 7754.3 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 461.1 nM PubChem BioAssay data set
NPT159 Individual Protein Aberrant vpr protein Human immunodeficiency virus 1 Potency 28183.8 nM PubChem BioAssay data set
NPT160 Individual Protein TAR DNA-binding protein 43 Homo sapiens Potency 35481.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 14299.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 7166.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 20.2 nM PubChem BioAssay data set

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC189436 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC125076
1.0 High Similarity NPC150950
0.9167 High Similarity NPC329165
0.9098 High Similarity NPC320833
0.9098 High Similarity NPC317197
0.7581 Intermediate Similarity NPC162460

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC189436 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD807 Approved
1.0 High Similarity NPD808 Approved
0.7372 Intermediate Similarity NPD6121 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD3966 Clinical (unspecified phase)
0.6471 Remote Similarity NPD9402 Discontinued
0.6433 Remote Similarity NPD3876 Approved
0.6374 Remote Similarity NPD3877 Approved
0.6107 Remote Similarity NPD9104 Approved
0.5977 Remote Similarity NPD3333 Approved
0.5977 Remote Similarity NPD3332 Approved
0.596 Remote Similarity NPD1354 Approved
0.596 Remote Similarity NPD1355 Clinical (unspecified phase)
0.596 Remote Similarity NPD1356 Approved
0.5924 Remote Similarity NPD954 Phase 1
0.5766 Remote Similarity NPD2663 Approved
0.5737 Remote Similarity NPD3469 Phase 3
0.5714 Remote Similarity NPD6270 Approved
0.5699 Remote Similarity NPD3474 Discovery
0.5686 Remote Similarity NPD515 Phase 1
0.5632 Remote Similarity NPD1122 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   517305;46856306;6202
ChEMBL   CHEMBL1200941
ZINC  

Physicochemical Properties

Molecular Weight:  265.11
ALogP:  -2.3748
MLogP:  2.12
XLogP:  0.641
# Rotatable Bonds:  7
Polar Surface Area:  100.59
# H-Bond Aceptor:  4
# H-Bond Donor:  3
# Rings:  2
# Heavy Atoms:  18

Download Data

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Similar NPs/Drugs