Natural Product: NPC192521

Natural Product ID:  NPC192521
Common Name:   (S)-Willardiine
IUPAC Name:   (2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate
Synonyms:  
Molecular Formula:   C7H9N3O4
Standard InCHIKey:  FACUYWPMDKTVFU-BYPYZUCNSA-N
Standard InCHI:  InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1
Canonical SMILES:  OC(=O)[C@H](Cn1ccc(nc1=O)O)N
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
NPO27104 Nothopanax davidii NA NA NA UNPD*
NPO27542 Parmelia glabrans Species Parmeliaceae Eukaryota UNPD*
NPO27936 Arachniodes sporadosora Species Dryopteridaceae Eukaryota UNPD*
NPO4682 Lindera aggregata Species Lauraceae Eukaryota UNPD*
NPO26638 Helwingia chinensis Species Helwingiaceae Eukaryota UNPD*
NPO27716 Salacia campestris Species Sertulariidae Eukaryota UNPD*
NPO27653 Lablab niger Species Fabaceae Eukaryota UNPD*
NPO27633 Coriaria ruscifolia Species Coriariaceae Eukaryota UNPD*
NPO27667 Scolopia spinosa Species Salicaceae Eukaryota UNPD*
NPO27399 Mycale hentscheli Species Mycalidae Eukaryota UNPD*
NPO26334 Pleurobranchaea meckelii Species Pleurobranchidae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3741 Individual Protein Glutamate receptor ionotropic, AMPA 1 Homo sapiens Ki = 386 nM 9357531
NPT3742 Individual Protein Glutamate receptor ionotropic, AMPA 2 Homo sapiens Ki = 898 nM 9357531
NPT3743 Individual Protein Glutamate receptor ionotropic, AMPA 4 Homo sapiens Ki = 8850 nM 9357531
NPT3745 Individual Protein Glutamate receptor ionotropic kainate 5 Homo sapiens Ki = 28900 nM 9357531
NPT4576 Individual Protein Glutamate carboxypeptidase II Homo sapiens IC50 = 67000 nM 17567119
NPT3750 Individual Protein Glutamate receptor ionotropic, AMPA 1 Rattus norvegicus EC50 = 11500 nM 18811139
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Potency = 4610.9 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 1500.3 nM PubChem BioAssay data set
NPT71 Cell Line HEK293 Homo sapiens Potency 163.5 nM PubChem BioAssay data set
NPT888 Individual Protein 78 kDa glucose-regulated protein Homo sapiens Potency 18492.7 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 NPC192521 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
0.6962 Remote Similarity NPC126293
0.5946 Remote Similarity NPC10915
0.5897 Remote Similarity NPC273037
0.5733 Remote Similarity NPC327831
0.5714 Remote Similarity NPC297220
0.5652 Remote Similarity NPC106780
0.5638 Remote Similarity NPC89051
0.5638 Remote Similarity NPC43246
0.561 Remote Similarity NPC193559

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC192521 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
0.6962 Remote Similarity NPD9355 Approved
0.6962 Remote Similarity NPD9354 Clinical (unspecified phase)
0.5952 Remote Similarity NPD9432 Discontinued
0.5865 Remote Similarity NPD1385 Discontinued
0.5773 Remote Similarity NPD1686 Approved
0.5729 Remote Similarity NPD9565 Discontinued
0.5641 Remote Similarity NPD9368 Phase 2
0.5638 Remote Similarity NPD9581 Clinical (unspecified phase)
0.5638 Remote Similarity NPD9580 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   25200769;440053
ChEMBL   CHEMBL122005
ZINC  

Physicochemical Properties

Molecular Weight:  199.06
ALogP:  -2.1393
MLogP:  1.46
XLogP:  -3.855
# Rotatable Bonds:  6
Polar Surface Area:  116.22
# H-Bond Aceptor:  7
# H-Bond Donor:  3
# Rings:  1
# Heavy Atoms:  14

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