Natural Product: NPC317307

Natural Product ID:  NPC317307
Common Name:   Pyrazinoic Acid
IUPAC Name:   pyrazine-2-carboxylic acid
Synonyms:   Pyrazinoic acid
Molecular Formula:   C5H4N2O2
Standard InCHIKey:  NIPZZXUFJPQHNH-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)
Canonical SMILES:  OC(=O)c1cnccn1
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 urine PMID[2338430]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1513 Organism Mycobacterium avium Mycobacterium avium MIC > 1024 ug/ml 7562923
NPT1828 Organism Mycobacterium kansasii Mycobacterium kansasii MIC = 256 ug/ml 7562923
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 32 ug/ml 7562923
NPT2 Others Unspecified MIC = 64 ug/ml 12459027
NPT2 Others Unspecified MIC > 128 ug/ml 12459027
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 200 ug/ml 1560435
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 50 ug/ml 1560435
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC > 200 ug/ml 1560435
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 100 ug/ml 1560435
NPT1827 Organism Mycobacterium bovis Mycobacterium bovis MIC > 200 ug/ml 1560435
NPT1827 Organism Mycobacterium bovis Mycobacterium bovis MIC = 100 ug/ml 1560435
NPT1828 Organism Mycobacterium kansasii Mycobacterium kansasii MIC > 200 ug/ml 1560435
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 300 ug/ml 17101678
NPT2 Others Unspecified Inhibition = 60 % 17101678
NPT2 Others Unspecified Inhibition = 97 % 17101678
NPT2 Others Unspecified Inhibition = 30 % 17101678
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 100 ug/ml 17101678
NPT525 Individual Protein Hydroxycarboxylic acid receptor 2 Homo sapiens EC50 = 6300 nM 17588745
NPT2 Others Unspecified Inhibition = 6 % 17485499
NPT2 Others Unspecified Inhibition = 37 % 17485499
NPT790 Organism Mycobacterium tuberculosis H37Rv Mycobacterium tuberculosis H37Rv IC90 = 6 ug/ml 20488590
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT53 Individual Protein 4'-phosphopantetheinyl transferase ffp Bacillus subtilis Potency = 15848.9 nM PubChem BioAssay data set
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 17740.7 nM PubChem BioAssay data set
NPT532 Individual Protein Lysine-specific demethylase 4A Homo sapiens Potency 25118.9 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 8912.5 nM PubChem BioAssay data set
NPT63 Individual Protein Bromodomain adjacent to zinc finger domain protein 2B Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 31622.8 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 89125.1 nM PubChem BioAssay data set
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency 562.3 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 6513.1 nM PubChem BioAssay data set
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency 35481.3 nM PubChem BioAssay data set
NPT446 Individual Protein Rap guanine nucleotide exchange factor 3 Homo sapiens Potency 100000 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 NPC317307 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
0.8922 High Similarity NPC180417
0.8034 Intermediate Similarity NPC144223
0.6804 Remote Similarity NPC100312
0.6633 Remote Similarity NPC204104
0.6566 Remote Similarity NPC270637
0.6529 Remote Similarity NPC63433
0.6423 Remote Similarity NPC240084
0.6111 Remote Similarity NPC76536
0.6 Remote Similarity NPC262236
0.5954 Remote Similarity NPC180493
0.5856 Remote Similarity NPC277608
0.5782 Remote Similarity NPC302159
0.5669 Remote Similarity NPC215597
0.5669 Remote Similarity NPC149621
0.5639 Remote Similarity NPC109322

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC317307 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
0.9126 High Similarity NPD9082 Approved
0.798 Intermediate Similarity NPD8835 Approved
0.767 Intermediate Similarity NPD9101 Discontinued
0.75 Intermediate Similarity NPD8824 Phase 3
0.5954 Remote Similarity NPD9544 Approved
0.5954 Remote Similarity NPD78 Approved
0.5621 Remote Similarity NPD8030 Approved

Structure

External Identifiers

PubChem CID   1047
ChEMBL   CHEMBL613
ZINC  

Physicochemical Properties

Molecular Weight:  124.03
ALogP:  -0.2398
MLogP:  1.57
XLogP:  -0.371
# Rotatable Bonds:  2
Polar Surface Area:  63.08
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  9

Download Data

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