Natural Product: NPC303899

Natural Product ID:  NPC303899
Common Name:   1,3,7-Trimethyl-9H-Purine-2,6,8-Trione
IUPAC Name:   1,3,7-trimethyl-9H-purine-2,6,8-trione
Synonyms:   1,3,7-Trimethyluric Acid
Molecular Formula:   C8H10N4O3
Standard InCHIKey:  BYXCFUMGEBZDDI-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
Canonical SMILES:  Oc1nc2c(n1C)c(=O)n(c(=O)n2C)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
NPO1797 Homo sapiens Species Hominidae Eukaryota blood serum PMID[25518943]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[15537072]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 70000 nM 20004571
NPT2 Others Unspecified IC50 = 67000 nM 20004571
NPT63 Individual Protein Bromodomain adjacent to zinc finger domain protein 2B Homo sapiens Potency 707.9 nM PubChem BioAssay data set
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency 112201.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 8196.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 4466.8 nM PubChem BioAssay data set
NPT11 Individual Protein Guanine nucleotide-binding protein G(s), subunit alpha Homo sapiens Potency 25118.9 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 NPC303899 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
0.9434 High Similarity NPC256849
0.9238 High Similarity NPC75131
0.9009 High Similarity NPC158847
0.8947 High Similarity NPC109322
0.8889 High Similarity NPC47936
0.887 High Similarity NPC180493
0.8596 High Similarity NPC252603
0.8319 Intermediate Similarity NPC199790
0.8246 Intermediate Similarity NPC148385
0.8241 Intermediate Similarity NPC476561
0.8103 Intermediate Similarity NPC278549
0.7768 Intermediate Similarity NPC476562
0.7368 Intermediate Similarity NPC167285
0.7368 Intermediate Similarity NPC76544
0.7368 Intermediate Similarity NPC10466
0.7368 Intermediate Similarity NPC226184
0.7304 Intermediate Similarity NPC476099
0.7155 Intermediate Similarity NPC476564
0.7094 Intermediate Similarity NPC119133
0.7042 Intermediate Similarity NPC321052
0.648 Remote Similarity NPC41958
0.6471 Remote Similarity NPC174114
0.6471 Remote Similarity NPC87981
0.6462 Remote Similarity NPC139776
0.6444 Remote Similarity NPC246193
0.6327 Remote Similarity NPC326694
0.632 Remote Similarity NPC4837
0.632 Remote Similarity NPC312187
0.6316 Remote Similarity NPC248007
0.6204 Remote Similarity NPC104011
0.592 Remote Similarity NPC18335
0.587 Remote Similarity NPC144223
0.5854 Remote Similarity NPC293163
0.584 Remote Similarity NPC59314
0.5822 Remote Similarity NPC317821
0.5821 Remote Similarity NPC327579
0.582 Remote Similarity NPC320256
0.5793 Remote Similarity NPC33996
0.5775 Remote Similarity NPC57279
0.5764 Remote Similarity NPC320818
0.576 Remote Similarity NPC273327
0.5753 Remote Similarity NPC129756
0.5745 Remote Similarity NPC287876
0.5714 Remote Similarity NPC161659
0.5714 Remote Similarity NPC209525
0.5674 Remote Similarity NPC14330
0.5638 Remote Similarity NPC229974
0.5638 Remote Similarity NPC314152
0.5629 Remote Similarity NPC164665
0.5629 Remote Similarity NPC189068

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC303899 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
0.9434 High Similarity NPD9359 Approved
0.9434 High Similarity NPD9358 Approved
0.8929 High Similarity NPD580 Discontinued
0.887 High Similarity NPD9544 Approved
0.887 High Similarity NPD78 Approved
0.8793 High Similarity NPD281 Approved
0.8772 High Similarity NPD2221 Clinical (unspecified phase)
0.8696 High Similarity NPD4262 Discontinued
0.8644 High Similarity NPD1128 Approved
0.8644 High Similarity NPD1127 Approved
0.8596 High Similarity NPD9288 Approved
0.8596 High Similarity NPD9292 Approved
0.8596 High Similarity NPD76 Approved
0.8596 High Similarity NPD9289 Approved
0.8509 High Similarity NPD578 Discontinued
0.843 Intermediate Similarity NPD282 Approved
0.8403 Intermediate Similarity NPD1775 Approved
0.8403 Intermediate Similarity NPD1085 Approved
0.839 Intermediate Similarity NPD579 Clinical (unspecified phase)
0.8246 Intermediate Similarity NPD9086 Approved
0.8226 Intermediate Similarity NPD1119 Phase 2
0.8051 Intermediate Similarity NPD9290 Approved
0.7874 Intermediate Similarity NPD535 Approved
0.7846 Intermediate Similarity NPD2253 Discontinued
0.7652 Intermediate Similarity NPD1117 Clinical (unspecified phase)
0.7634 Intermediate Similarity NPD1118 Discontinued
0.7586 Intermediate Similarity NPD8954 Approved
0.7586 Intermediate Similarity NPD8955 Approved
0.7556 Intermediate Similarity NPD7531 Clinical (unspecified phase)
0.7259 Intermediate Similarity NPD2179 Discontinued
0.7094 Intermediate Similarity NPD9291 Approved
0.7 Intermediate Similarity NPD4182 Phase 3
0.7 Intermediate Similarity NPD4183 Phase 3
0.6757 Remote Similarity NPD5321 Phase 3
0.6484 Remote Similarity NPD9360 Approved
0.6415 Remote Similarity NPD4155 Approved
0.6389 Remote Similarity NPD1730 Discontinued
0.6357 Remote Similarity NPD237 Clinical (unspecified phase)
0.6316 Remote Similarity NPD9084 Phase 2
0.625 Remote Similarity NPD757 Phase 3
0.6211 Remote Similarity NPD3041 Approved
0.6179 Remote Similarity NPD9626 Clinical (unspecified phase)
0.6148 Remote Similarity NPD9408 Phase 3
0.6131 Remote Similarity NPD9633 Phase 3
0.6125 Remote Similarity NPD3081 Clinical (unspecified phase)
0.6094 Remote Similarity NPD9373 Approved
0.6058 Remote Similarity NPD870 Clinical (unspecified phase)
0.6026 Remote Similarity NPD9605 Phase 3
0.6 Remote Similarity NPD9374 Approved
0.5971 Remote Similarity NPD248 Discontinued
0.592 Remote Similarity NPD8836 Approved
0.5894 Remote Similarity NPD3708 Phase 2
0.5891 Remote Similarity NPD9375 Discontinued
0.5865 Remote Similarity NPD9606 Approved
0.584 Remote Similarity NPD8837 Clinical (unspecified phase)
0.5821 Remote Similarity NPD9607 Approved
0.5821 Remote Similarity NPD307 Approved
0.5811 Remote Similarity NPD4240 Approved
0.5789 Remote Similarity NPD1250 Clinical (unspecified phase)
0.5778 Remote Similarity NPD9409 Discontinued
0.5764 Remote Similarity NPD1121 Approved
0.5764 Remote Similarity NPD1120 Approved
0.5745 Remote Similarity NPD8829 Clinical (unspecified phase)
0.5735 Remote Similarity NPD1790 Clinical (unspecified phase)
0.5714 Remote Similarity NPD193 Suspended
0.5714 Remote Similarity NPD3696 Approved
0.5714 Remote Similarity NPD3695 Approved
0.5685 Remote Similarity NPD1808 Phase 1
0.5638 Remote Similarity NPD185 Approved
0.5625 Remote Similarity NPD9083 Clinical (unspecified phase)
0.5605 Remote Similarity NPD1017 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   79437
ChEMBL   CHEMBL1767
ZINC  

Physicochemical Properties

Molecular Weight:  210.08
ALogP:  -0.8914
MLogP:  1.57
XLogP:  -1.093
# Rotatable Bonds:  4
Polar Surface Area:  78.67
# H-Bond Aceptor:  6
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  15

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Similar NPs/Drugs