Natural Product: NPC248627

Natural Product ID:  NPC248627
Common Name:   6-Methylpyrimidine-2,4-Diol
IUPAC Name:   6-methyl-1H-pyrimidine-2,4-dione
Synonyms:  
Molecular Formula:   C5H6N2O2
Standard InCHIKey:  SHVCSCWHWMSGTE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
Canonical SMILES:  Cc1cc(O)nc(n1)O
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
NPO29551 Mori fructus NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT567 Individual Protein Matrix metalloproteinase 3 Homo sapiens Inhibition = 7 % 21189019
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Inhibition = 8 % 21189019
NPT270 Individual Protein Nitric oxide synthase, inducible Mus musculus Inhibition = 8 % 21189019
NPT280 Individual Protein Matrix metalloproteinase 9 Homo sapiens Inhibition = 1 % 21189019
NPT568 Individual Protein Matrix metalloproteinase-2 Homo sapiens Inhibition = -7 % 21189019
NPT569 Individual Protein Matrix metalloproteinase 8 Homo sapiens Inhibition = 11 % 21189019
NPT570 Individual Protein Arachidonate 5-lipoxygenase Homo sapiens Inhibition = 24 % 21189019
NPT69 Individual Protein Matrix metalloproteinase-1 Homo sapiens Inhibition = 13 % 21189019
NPT43 Individual Protein Tyrosinase Agaricus bisporus Inhibition = -4 % 21189019
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 57760 nM 26073005

  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 NPC248627 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
0.7879 Intermediate Similarity NPC260919
0.7373 Intermediate Similarity NPC27699
0.6933 Remote Similarity NPC224632
0.6917 Remote Similarity NPC163105
0.6897 Remote Similarity NPC314440
0.6897 Remote Similarity NPC118135
0.6753 Remote Similarity NPC278874
0.6667 Remote Similarity NPC105758
0.6667 Remote Similarity NPC476688
0.6667 Remote Similarity NPC476686
0.6667 Remote Similarity NPC75844
0.6603 Remote Similarity NPC164664
0.656 Remote Similarity NPC329046
0.6519 Remote Similarity NPC208060
0.6481 Remote Similarity NPC144114
0.638 Remote Similarity NPC477891
0.6194 Remote Similarity NPC139776
0.6154 Remote Similarity NPC230805
0.6092 Remote Similarity NPC208751
0.6059 Remote Similarity NPC472289
0.6058 Remote Similarity NPC248007
0.5932 Remote Similarity NPC326364
0.5912 Remote Similarity NPC5707
0.5814 Remote Similarity NPC254762
0.5736 Remote Similarity NPC222061
0.5734 Remote Similarity NPC287876
0.5726 Remote Similarity NPC476128
0.5664 Remote Similarity NPC14330

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC248627 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
0.84 Intermediate Similarity NPD9187 Approved
0.7879 Intermediate Similarity NPD8825 Phase 2
0.7879 Intermediate Similarity NPD59 Approved
0.7576 Intermediate Similarity NPD533 Approved
0.7373 Intermediate Similarity NPD8571 Phase 3
0.7239 Intermediate Similarity NPD9550 Approved
0.7239 Intermediate Similarity NPD9551 Approved
0.6887 Remote Similarity NPD444 Approved
0.6667 Remote Similarity NPD8566 Approved
0.6532 Remote Similarity NPD9071 Phase 3
0.6389 Remote Similarity NPD852 Discontinued
0.6387 Remote Similarity NPD4143 Clinical (unspecified phase)
0.6204 Remote Similarity NPD9366 Approved
0.6154 Remote Similarity NPD9714 Clinical (unspecified phase)
0.6148 Remote Similarity NPD306 Approved
0.6058 Remote Similarity NPD9084 Phase 2
0.5912 Remote Similarity NPD8830 Phase 3
0.5833 Remote Similarity NPD9083 Clinical (unspecified phase)
0.5763 Remote Similarity NPD6594 Discontinued
0.576 Remote Similarity NPD9194 Approved
0.576 Remote Similarity NPD9193 Approved
0.575 Remote Similarity NPD8565 Clinical (unspecified phase)
0.5734 Remote Similarity NPD8829 Clinical (unspecified phase)
0.5698 Remote Similarity NPD7419 Discontinued
0.5671 Remote Similarity NPD761 Approved
0.5671 Remote Similarity NPD741 Approved
0.5644 Remote Similarity NPD5925 Phase 1

Structure

External Identifiers

PubChem CID   12283
ChEMBL   CHEMBL1650614
ZINC  

Physicochemical Properties

Molecular Weight:  126.04
ALogP:  -0.4811
MLogP:  1.57
XLogP:  0.035
# Rotatable Bonds:  3
Polar Surface Area:  66.24
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  9

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Similar NPs/Drugs