Natural Product: NPC329046

Natural Product ID:  NPC329046
Common Name:   5-(Hydroxymethyl)-1H-Pyrimidine-2,4-Dione
IUPAC Name:   5-(hydroxymethyl)-1H-pyrimidine-2,4-dione
Synonyms:  
Molecular Formula:   C5H6N2O3
Standard InCHIKey:  JDBGXEHEIRGOBU-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
Canonical SMILES:  OCc1cnc(nc1O)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
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[19309105]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[6736109]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 49510 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 NPC329046 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
0.9412 High Similarity NPC163105
0.875 High Similarity NPC75844
0.8519 High Similarity NPC27699
0.7231 Intermediate Similarity NPC321929
0.7103 Intermediate Similarity NPC326364
0.678 Remote Similarity NPC222061
0.6689 Remote Similarity NPC321393
0.6667 Remote Similarity NPC476128
0.656 Remote Similarity NPC248627
0.6412 Remote Similarity NPC248007
0.6183 Remote Similarity NPC139776
0.6176 Remote Similarity NPC287876
0.6103 Remote Similarity NPC14330
0.6094 Remote Similarity NPC63433
0.6087 Remote Similarity NPC57279
0.5882 Remote Similarity NPC52238
0.5844 Remote Similarity NPC311197
0.5844 Remote Similarity NPC313754
0.5844 Remote Similarity NPC54320
0.5789 Remote Similarity NPC118135
0.5789 Remote Similarity NPC314440
0.5776 Remote Similarity NPC222174
0.5758 Remote Similarity NPC240084
0.5694 Remote Similarity NPC314646
0.5686 Remote Similarity NPC207633
0.5662 Remote Similarity NPC5707
0.5655 Remote Similarity NPC62151
0.5655 Remote Similarity NPC33996
0.5639 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 NPC329046 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
0.9048 High Similarity NPD9071 Phase 3
0.875 High Similarity NPD8566 Approved
0.8519 High Similarity NPD8571 Phase 3
0.7692 Intermediate Similarity NPD8565 Clinical (unspecified phase)
0.736 Intermediate Similarity NPD9366 Approved
0.7231 Intermediate Similarity NPD8827 Approved
0.6692 Remote Similarity NPD8826 Approved
0.6552 Remote Similarity NPD9193 Approved
0.6552 Remote Similarity NPD9194 Approved
0.6412 Remote Similarity NPD9084 Phase 2
0.6203 Remote Similarity NPD4089 Clinical (unspecified phase)
0.6176 Remote Similarity NPD8829 Clinical (unspecified phase)
0.6043 Remote Similarity NPD9083 Clinical (unspecified phase)
0.5887 Remote Similarity NPD4763 Clinical (unspecified phase)
0.586 Remote Similarity NPD4143 Clinical (unspecified phase)
0.5855 Remote Similarity NPD213 Clinical (unspecified phase)
0.5855 Remote Similarity NPD214 Approved
0.5844 Remote Similarity NPD219 Phase 3
0.5844 Remote Similarity NPD216 Approved
0.5844 Remote Similarity NPD217 Approved
0.5844 Remote Similarity NPD218 Approved
0.5844 Remote Similarity NPD220 Clinical (unspecified phase)
0.5811 Remote Similarity NPD1730 Discontinued
0.5797 Remote Similarity NPD2191 Discontinued
0.5725 Remote Similarity NPD515 Phase 1
0.5704 Remote Similarity NPD3678 Phase 2
0.5694 Remote Similarity NPD9550 Approved
0.5694 Remote Similarity NPD9551 Approved
0.5662 Remote Similarity NPD8830 Phase 3
0.5625 Remote Similarity NPD5925 Phase 1
0.5625 Remote Similarity NPD9187 Approved
0.5615 Remote Similarity NPD9375 Discontinued
0.5603 Remote Similarity NPD248 Discontinued
0.5603 Remote Similarity NPD1705 Discontinued

Structure

External Identifiers

PubChem CID   78168
ChEMBL   CHEMBL1233360
ZINC  

Physicochemical Properties

Molecular Weight:  142.04
ALogP:  -1.3693
MLogP:  1.46
XLogP:  -1.053
# Rotatable Bonds:  4
Polar Surface Area:  86.47
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  1
# Heavy Atoms:  10

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Similar NPs/Drugs