Natural Product: NPC322658

Natural Product ID:  NPC322658
Common Name:   Hypotaurine
IUPAC Name:   2-azaniumylethanesulfinate
Synonyms:   Hypotaurine
Molecular Formula:   C2H7NO2S
Standard InCHIKey:  VVIUBCNYACGLLV-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
Canonical SMILES:  NCCS(=O)O
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
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva DOI[10.1007/s11306-012-0464-y]
NPO1797 Homo sapiens Species Hominidae Eukaryota DOI[10.1038/nbt.2488]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[19309105]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 6309.6 nM PubChem BioAssay data set
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 6309.6 nM PubChem BioAssay data set
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 1122 nM PubChem BioAssay data set
NPT58 Individual Protein Bloom syndrome protein Homo sapiens Potency = 3.2 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 25.1 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 18887.6 nM PubChem BioAssay data set
NPT62 Individual Protein 6-phospho-1-fructokinase Trypanosoma brucei Potency 33807.8 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 8436.8 nM PubChem BioAssay data set
NPT698 Individual Protein Regulator of G-protein signaling 4 Homo sapiens Potency 5972.8 nM PubChem BioAssay data set
NPT104 Individual Protein Cerebroside-sulfatase Homo sapiens Potency 4775.5 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 44.7 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 NPC322658 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
0.9643 High Similarity NPC300059
0.6786 Remote Similarity NPC326253
0.6279 Remote Similarity NPC118187
0.6136 Remote Similarity NPC318523

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC322658 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
0.9643 High Similarity NPD7380 Approved
0.9 High Similarity NPD7372 Phase 2
0.9 High Similarity NPD8233 Phase 3
0.6786 Remote Similarity NPD7382 Approved
0.6786 Remote Similarity NPD7381 Approved
0.6 Remote Similarity NPD7376 Approved
0.5625 Remote Similarity NPD8227 Approved
0.5625 Remote Similarity NPD8230 Phase 3
0.561 Remote Similarity NPD58 Approved
0.561 Remote Similarity NPD8806 Approved

Structure

External Identifiers

PubChem CID   25244088;107812
ChEMBL   CHEMBL1256480
ZINC  

Physicochemical Properties

Molecular Weight:  109.02
ALogP:  -1.3642
MLogP:  1.24
XLogP:  -2.554
# Rotatable Bonds:  4
Polar Surface Area:  82.53
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  6

Download Data

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Similar NPs/Drugs