Natural Product: NPC277608

Natural Product ID:  NPC277608
Common Name:   2,3-Diethyl-5-Methylpyrazine
IUPAC Name:   2,3-diethyl-5-methylpyrazine
Synonyms:  
Molecular Formula:   C9H14N2
Standard InCHIKey:  PSINWXIDJYEXLO-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C9H14N2/c1-4-8-9(5-2)11-7(3)6-10-8/h6H,4-5H2,1-3H3
Canonical SMILES:  CCc1nc(C)cnc1CC
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
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota TM-MC*
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 2238.7 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 18526 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 5.8 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 100 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 NPC277608 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
0.9756 High Similarity NPC262236
0.9512 High Similarity NPC76536
0.8519 High Similarity NPC270637
0.8395 Intermediate Similarity NPC204104
0.8171 Intermediate Similarity NPC100312
0.679 Remote Similarity NPC284039
0.679 Remote Similarity NPC229
0.6759 Remote Similarity NPC231655
0.6667 Remote Similarity NPC149621
0.6667 Remote Similarity NPC215597
0.6415 Remote Similarity NPC326248
0.6415 Remote Similarity NPC187191
0.6341 Remote Similarity NPC158948
0.6204 Remote Similarity NPC83987
0.6204 Remote Similarity NPC273327
0.6182 Remote Similarity NPC155498
0.6147 Remote Similarity NPC111132
0.614 Remote Similarity NPC27802
0.6018 Remote Similarity NPC76540
0.5984 Remote Similarity NPC182570
0.5984 Remote Similarity NPC265605
0.5984 Remote Similarity NPC48564
0.5932 Remote Similarity NPC143156
0.5887 Remote Similarity NPC46358
0.5872 Remote Similarity NPC213774
0.587 Remote Similarity NPC470111
0.587 Remote Similarity NPC201380
0.587 Remote Similarity NPC179787
0.5856 Remote Similarity NPC317307
0.5841 Remote Similarity NPC180417
0.5827 Remote Similarity NPC321911
0.5825 Remote Similarity NPC14223
0.5812 Remote Similarity NPC327613
0.5797 Remote Similarity NPC63545
0.5794 Remote Similarity NPC9639
0.5785 Remote Similarity NPC297486
0.5785 Remote Similarity NPC240136
0.5785 Remote Similarity NPC471402
0.5763 Remote Similarity NPC235843
0.576 Remote Similarity NPC290094
0.5755 Remote Similarity NPC469811
0.5738 Remote Similarity NPC91958
0.5714 Remote Similarity NPC473901
0.5714 Remote Similarity NPC27740
0.5672 Remote Similarity NPC251722
0.5672 Remote Similarity NPC314102
0.5669 Remote Similarity NPC146373
0.5669 Remote Similarity NPC245244
0.5669 Remote Similarity NPC166424
0.5649 Remote Similarity NPC256893
0.5625 Remote Similarity NPC202957
0.5625 Remote Similarity NPC169625
0.562 Remote Similarity NPC84268
0.561 Remote Similarity NPC143603

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC277608 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
0.7273 Intermediate Similarity NPD9472 Phase 3
0.679 Remote Similarity NPD9394 Clinical (unspecified phase)
0.6759 Remote Similarity NPD9099 Clinical (unspecified phase)
0.6759 Remote Similarity NPD9098 Phase 3
0.6609 Remote Similarity NPD9392 Approved
0.6609 Remote Similarity NPD9396 Approved
0.6585 Remote Similarity NPD715 Phase 3
0.6566 Remote Similarity NPD8835 Approved
0.6387 Remote Similarity NPD9598 Discontinued
0.6311 Remote Similarity NPD9101 Discontinued
0.624 Remote Similarity NPD9305 Clinical (unspecified phase)
0.623 Remote Similarity NPD9357 Approved
0.6183 Remote Similarity NPD174 Discontinued
0.6174 Remote Similarity NPD4824 Approved
0.6174 Remote Similarity NPD4823 Approved
0.616 Remote Similarity NPD1095 Clinical (unspecified phase)
0.6147 Remote Similarity NPD8861 Approved
0.6147 Remote Similarity NPD8859 Approved
0.6147 Remote Similarity NPD8862 Approved
0.6129 Remote Similarity NPD9583 Approved
0.608 Remote Similarity NPD2119 Approved
0.608 Remote Similarity NPD2118 Approved
0.6017 Remote Similarity NPD269 Clinical (unspecified phase)
0.6016 Remote Similarity NPD803 Phase 1
0.6016 Remote Similarity NPD809 Discontinued
0.6 Remote Similarity NPD1918 Clinical (unspecified phase)
0.5984 Remote Similarity NPD271 Approved
0.5984 Remote Similarity NPD270 Clinical (unspecified phase)
0.5984 Remote Similarity NPD268 Approved
0.5952 Remote Similarity NPD991 Phase 2
0.5952 Remote Similarity NPD992 Clinical (unspecified phase)
0.5938 Remote Similarity NPD3476 Approved
0.5938 Remote Similarity NPD3475 Approved
0.592 Remote Similarity NPD1807 Clinical (unspecified phase)
0.5897 Remote Similarity NPD757 Phase 3
0.5802 Remote Similarity NPD3944 Approved
0.5802 Remote Similarity NPD3942 Approved
0.5802 Remote Similarity NPD4030 Approved
0.5802 Remote Similarity NPD4029 Approved
0.5802 Remote Similarity NPD4028 Approved
0.5776 Remote Similarity NPD9082 Approved
0.5726 Remote Similarity NPD1390 Phase 1
0.5726 Remote Similarity NPD1389 Clinical (unspecified phase)
0.5726 Remote Similarity NPD1388 Phase 1
0.5714 Remote Similarity NPD3576 Approved
0.5714 Remote Similarity NPD3575 Approved
0.5714 Remote Similarity NPD9132 Discontinued
0.568 Remote Similarity NPD5787 Discontinued
0.5645 Remote Similarity NPD4811 Discontinued
0.5643 Remote Similarity NPD1661 Suspended

Structure

External Identifiers

PubChem CID   28905
ChEMBL   CHEMBL1904383
ZINC  

Physicochemical Properties

Molecular Weight:  150.12
ALogP:  -0.0339
MLogP:  2.23
XLogP:  2.211
# Rotatable Bonds:  5
Polar Surface Area:  25.78
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  11

Download Data

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Similar NPs/Drugs