Natural Product: NPC204104

Natural Product ID:  NPC204104
Common Name:   2,5-Dimethylpyrazine
IUPAC Name:   2,5-dimethylpyrazine
Synonyms:   2,5-Dimethyl-Pyrazine
Molecular Formula:   C6H8N2
Standard InCHIKey:  LCZUOKDVTBMCMX-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3
Canonical SMILES:  Cc1ncc(nc1)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
NPO28256 Platycladus orientalis Species Cupressaceae Eukaryota TCMID*
NPO7691 Tupaia belangeri Species Tupaiidae Eukaryota UNPD*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO9220 Aconitum kongboense Species Ranunculaceae Eukaryota UNPD*
NPO2132 Chimaphila umbellata Species Ericaceae Eukaryota UNPD*
NPO10167 Collinsonia canadensis Species Lamiaceae Eukaryota UNPD*
NPO198.1 Mucuna pruriens var. utilis Varieties Fabaceae Eukaryota UNPD*
NPO10457 Haplopappus baylahuen Species Asteraceae Eukaryota UNPD*
NPO4838 Phlomis umbrosa Species Lamiaceae Eukaryota UNPD*
NPO23080 Benincasae exocarpium NA NA NA TCMSP*
NPO5446 Campsis flos Species Bignoniaceae Eukaryota TCMSP*
NPO24731 Sesami nigrum semen NA NA NA TCMSP*
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency 89125.1 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 NPC204104 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 NPC270637
0.971 High Similarity NPC100312
0.8395 Intermediate Similarity NPC277608
0.8375 Intermediate Similarity NPC76536
0.8171 Intermediate Similarity NPC262236
0.7571 Intermediate Similarity NPC229
0.7571 Intermediate Similarity NPC284039
0.7536 Intermediate Similarity NPC158948
0.6633 Remote Similarity NPC317307
0.66 Remote Similarity NPC180417
0.6596 Remote Similarity NPC9639
0.6429 Remote Similarity NPC326248
0.6429 Remote Similarity NPC187191
0.6381 Remote Similarity NPC149621
0.6381 Remote Similarity NPC215597
0.62 Remote Similarity NPC273327
0.6176 Remote Similarity NPC155498
0.6168 Remote Similarity NPC63433
0.6139 Remote Similarity NPC111132
0.5909 Remote Similarity NPC240084
0.5789 Remote Similarity NPC326364
0.5701 Remote Similarity NPC231655
0.5636 Remote Similarity NPC327613
0.5625 Remote Similarity NPC14223
0.5625 Remote Similarity NPC68938

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC204104 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
0.7571 Intermediate Similarity NPD9394 Clinical (unspecified phase)
0.7558 Intermediate Similarity NPD8835 Approved
0.7222 Intermediate Similarity NPD9101 Discontinued
0.7174 Intermediate Similarity NPD9472 Phase 3
0.6505 Remote Similarity NPD9082 Approved
0.6321 Remote Similarity NPD757 Phase 3
0.6139 Remote Similarity NPD8862 Approved
0.6139 Remote Similarity NPD8861 Approved
0.6139 Remote Similarity NPD8859 Approved
0.5856 Remote Similarity NPD8824 Phase 3
0.5743 Remote Similarity NPD9194 Approved
0.5743 Remote Similarity NPD9193 Approved
0.5701 Remote Similarity NPD9099 Clinical (unspecified phase)
0.5701 Remote Similarity NPD9098 Phase 3

Structure

External Identifiers

PubChem CID   31252
ChEMBL   CHEMBL94709
ZINC  

Physicochemical Properties

Molecular Weight:  108.07
ALogP:  0.879
MLogP:  1.9
XLogP:  0.998
# Rotatable Bonds:  2
Polar Surface Area:  25.78
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  8

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs