Natural Product: NPC125076

Natural Product ID:  NPC125076
Common Name:   Thiamine Chloride
IUPAC Name:   2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride
Synonyms:   Betamin
Molecular Formula:   C12H17N4OS.ClH
Standard InCHIKey:  MYVIATVLJGTBFV-UHFFFAOYSA-M
Standard 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
Canonical SMILES:  OCCc1sc[n+](c1C)Cc1cnc([nH]c1=N)C.[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
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 7943.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 23109.3 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 14581 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 13115.4 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 100000 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 10417.9 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 92 nM PubChem BioAssay data set
NPT159 Individual Protein Aberrant vpr protein Human immunodeficiency virus 1 Potency 56.2 nM PubChem BioAssay data set
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus Ki = 432000 nM 556774
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus Ki = 565000 nM 556774
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus Ki = 392000 nM 556774
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus Ki = 333000 nM 556774
NPT2 Others Unspecified Kd = 0.122 nM 10.1039/C6MD00022C
NPT2 Others Unspecified Kd = 33.9 nM 10.1039/C6MD00022C

  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 NPC125076 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 NPC150950
1.0 High Similarity NPC189436
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 NPC125076 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   23423984;6042
ChEMBL   CHEMBL1588
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