Natural Product: NPC158948

Natural Product ID:  NPC158948
Common Name:   Pyrazine
IUPAC Name:   pyrazine
Synonyms:   Pyrazine
Molecular Formula:   C4H4N2
Standard InCHIKey:  KYQCOXFCLRTKLS-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
Canonical SMILES:  n1ccncc1
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
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota TM-MC*
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota TM-MC*
NPO21027 Daphnia magna Species Daphniidae Eukaryota PMID[20117838]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT300 Individual Protein Thromboxane-A synthase Homo sapiens Inhibition = 12 % 7199089
NPT2 Others Unspecified Potency 4473.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 160 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 NPC158948 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
0.7794 Intermediate Similarity NPC100312
0.7536 Intermediate Similarity NPC204104
0.7429 Intermediate Similarity NPC270637
0.6709 Remote Similarity NPC76536
0.6543 Remote Similarity NPC262236
0.6341 Remote Similarity NPC277608
0.5949 Remote Similarity NPC237936

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC158948 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
0.6386 Remote Similarity NPD8835 Approved
0.6092 Remote Similarity NPD9101 Discontinued
0.6076 Remote Similarity NPD8584 Approved
0.5949 Remote Similarity NPD8185 Discontinued
0.5949 Remote Similarity NPD8186 Phase 1
0.5889 Remote Similarity NPD9472 Phase 3

Structure

External Identifiers

PubChem CID   9261
ChEMBL   CHEMBL15797
ZINC  

Physicochemical Properties

Molecular Weight:  80.04
ALogP:  0
MLogP:  1.68
XLogP:  0.004
# Rotatable Bonds:  0
Polar Surface Area:  25.78
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  6

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Similar NPs/Drugs