Natural Product: NPC270637

Natural Product ID:  NPC270637
Common Name:   2,3,5-Trimethylpyrazine
IUPAC Name:   2,3,5-trimethylpyrazine
Synonyms:   2,3,5-Trimethyl-Pyrazine
Molecular Formula:   C7H10N2
Standard InCHIKey:  IAEGWXHKWJGQAZ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3
Canonical SMILES:  Cc1cnc(c(n1)C)C
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
NPO23080 Benincasae exocarpium NA NA NA TCMSP*
NPO5446 Campsis flos Species Bignoniaceae Eukaryota TCMSP*
NPO24731 Sesami nigrum semen NA NA NA TCMSP*
NPO9445 Crocus sativus Species Iridaceae Eukaryota TM-MC*
NPO23429 Lycium barbarum Species Solanaceae Eukaryota TM-MC*
NPO17823 Lycium chinense Species Solanaceae Eukaryota TM-MC*
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota TM-MC*
NPO19048 Pinellia ternata Species Araceae Eukaryota TM-MC*
NPO27018 Cynomorium songaricum Species Cynomoriaceae Eukaryota TCMID*
NPO26969 Sagittaria sagittifolia Species Alismataceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 3238.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 32108 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 71880.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 28616.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 57586.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 508.9 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 NPC270637 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
0.9855 High Similarity NPC204104
0.9571 High Similarity NPC100312
0.8519 High Similarity NPC277608
0.85 High Similarity NPC76536
0.8293 Intermediate Similarity NPC262236
0.7714 Intermediate Similarity NPC229
0.7714 Intermediate Similarity NPC284039
0.7429 Intermediate Similarity NPC158948
0.6566 Remote Similarity NPC317307
0.6535 Remote Similarity NPC180417
0.6526 Remote Similarity NPC9639
0.6364 Remote Similarity NPC326248
0.6364 Remote Similarity NPC187191
0.6321 Remote Similarity NPC215597
0.6321 Remote Similarity NPC149621
0.6139 Remote Similarity NPC273327
0.6117 Remote Similarity NPC155498
0.6111 Remote Similarity NPC63433
0.6078 Remote Similarity NPC111132
0.5856 Remote Similarity NPC240084
0.5794 Remote Similarity NPC231655
0.5729 Remote Similarity NPC326364
0.5729 Remote Similarity NPC14223

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC270637 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
0.7714 Intermediate Similarity NPD9394 Clinical (unspecified phase)
0.7471 Intermediate Similarity NPD8835 Approved
0.7283 Intermediate Similarity NPD9472 Phase 3
0.7143 Intermediate Similarity NPD9101 Discontinued
0.6442 Remote Similarity NPD9082 Approved
0.6262 Remote Similarity NPD757 Phase 3
0.6078 Remote Similarity NPD8859 Approved
0.6078 Remote Similarity NPD8862 Approved
0.6078 Remote Similarity NPD8861 Approved
0.5804 Remote Similarity NPD8824 Phase 3
0.5794 Remote Similarity NPD9099 Clinical (unspecified phase)
0.5794 Remote Similarity NPD9098 Phase 3
0.5686 Remote Similarity NPD9194 Approved
0.5686 Remote Similarity NPD9193 Approved
0.561 Remote Similarity NPD715 Phase 3

Structure

External Identifiers

PubChem CID   26808
ChEMBL   CHEMBL320146
ZINC  

Physicochemical Properties

Molecular Weight:  122.08
ALogP:  1.3185
MLogP:  2.01
XLogP:  1.495
# Rotatable Bonds:  3
Polar Surface Area:  25.78
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  9

Download Data

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Biological Activities  
Similar NPs/Drugs