Natural Product: NPC10466

Natural Product ID:  NPC10466
Common Name:   3,7-Dimethyluric Acid
IUPAC Name:   3,7-dimethyl-9H-purine-2,6,8-trione
Synonyms:   3,7-Dimethyluric Acid
Molecular Formula:   C7H8N4O3
Standard InCHIKey:  HMLZLHKHNBLLJD-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)
Canonical SMILES:  Cn1c2nc(n(c2c(nc1=O)O)C)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[21389975]
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
NPT875 Organism Bos taurus Bos taurus Inhibition = 5 % 8496914
NPT2 Others Unspecified IC50 = 90000 nM 20004571
NPT2 Others Unspecified IC50 = 63000 nM 20004571

  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 NPC10466 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
0.9592 High Similarity NPC119133
0.8679 High Similarity NPC41958
0.8 Intermediate Similarity NPC476561
0.7961 Intermediate Similarity NPC320256
0.7925 Intermediate Similarity NPC59314
0.7642 Intermediate Similarity NPC293163
0.7636 Intermediate Similarity NPC75131
0.7586 Intermediate Similarity NPC327579
0.7523 Intermediate Similarity NPC476562
0.7368 Intermediate Similarity NPC303899
0.7345 Intermediate Similarity NPC47936
0.7311 Intermediate Similarity NPC139776
0.7155 Intermediate Similarity NPC313547
0.7131 Intermediate Similarity NPC248007
0.7054 Intermediate Similarity NPC476099
0.7008 Intermediate Similarity NPC324009
0.6953 Remote Similarity NPC319221
0.6923 Remote Similarity NPC256849
0.6911 Remote Similarity NPC109322
0.6903 Remote Similarity NPC476564
0.6864 Remote Similarity NPC199790
0.6855 Remote Similarity NPC180493
0.6777 Remote Similarity NPC158847
0.6769 Remote Similarity NPC262926
0.6718 Remote Similarity NPC61198
0.6694 Remote Similarity NPC278549
0.6557 Remote Similarity NPC240084
0.6529 Remote Similarity NPC63433
0.6471 Remote Similarity NPC186619
0.6462 Remote Similarity NPC287876
0.6452 Remote Similarity NPC252603
0.6396 Remote Similarity NPC51000
0.6385 Remote Similarity NPC14330
0.6377 Remote Similarity NPC318590
0.6377 Remote Similarity NPC251233
0.6377 Remote Similarity NPC211820
0.6343 Remote Similarity NPC320818
0.6331 Remote Similarity NPC89147
0.6331 Remote Similarity NPC274384
0.6331 Remote Similarity NPC317746
0.6331 Remote Similarity NPC177169
0.6299 Remote Similarity NPC5707
0.6293 Remote Similarity NPC273327
0.6286 Remote Similarity NPC64705
0.6286 Remote Similarity NPC232408
0.626 Remote Similarity NPC148385
0.625 Remote Similarity NPC30326
0.6207 Remote Similarity NPC174114
0.6207 Remote Similarity NPC87981
0.6182 Remote Similarity NPC290449
0.6107 Remote Similarity NPC144223
0.6066 Remote Similarity NPC4837
0.6066 Remote Similarity NPC312187
0.597 Remote Similarity NPC246193
0.5957 Remote Similarity NPC74306
0.5957 Remote Similarity NPC315642
0.5929 Remote Similarity NPC317821
0.5852 Remote Similarity NPC104011
0.5846 Remote Similarity NPC470142
0.5811 Remote Similarity NPC321052
0.58 Remote Similarity NPC52238
0.5794 Remote Similarity NPC327613
0.5766 Remote Similarity NPC57279
0.5762 Remote Similarity NPC54320
0.5762 Remote Similarity NPC313754
0.5762 Remote Similarity NPC311197
0.5745 Remote Similarity NPC129756
0.5724 Remote Similarity NPC164665
0.5724 Remote Similarity NPC189068
0.5714 Remote Similarity NPC14590
0.5693 Remote Similarity NPC470138
0.5685 Remote Similarity NPC219313
0.5685 Remote Similarity NPC309832
0.5676 Remote Similarity NPC150853
0.5674 Remote Similarity NPC33996
0.5667 Remote Similarity NPC187191
0.5667 Remote Similarity NPC326248
0.5656 Remote Similarity NPC18335
0.5655 Remote Similarity NPC107374
0.5655 Remote Similarity NPC156461
0.5655 Remote Similarity NPC21448
0.5625 Remote Similarity NPC229974
0.5625 Remote Similarity NPC8590
0.5608 Remote Similarity NPC136349
0.5603 Remote Similarity NPC470141

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC10466 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
0.9592 High Similarity NPD9291 Approved
0.8455 Intermediate Similarity NPD9360 Approved
0.8288 Intermediate Similarity NPD237 Clinical (unspecified phase)
0.7925 Intermediate Similarity NPD8837 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD9374 Approved
0.785 Intermediate Similarity NPD9626 Clinical (unspecified phase)
0.7748 Intermediate Similarity NPD9375 Discontinued
0.7679 Intermediate Similarity NPD9373 Approved
0.7586 Intermediate Similarity NPD307 Approved
0.7586 Intermediate Similarity NPD9607 Approved
0.7521 Intermediate Similarity NPD9409 Discontinued
0.75 Intermediate Similarity NPD9606 Approved
0.7154 Intermediate Similarity NPD515 Phase 1
0.7131 Intermediate Similarity NPD9084 Phase 2
0.6977 Remote Similarity NPD1121 Approved
0.6977 Remote Similarity NPD1120 Approved
0.6949 Remote Similarity NPD9086 Approved
0.6923 Remote Similarity NPD9359 Approved
0.6923 Remote Similarity NPD9358 Approved
0.6917 Remote Similarity NPD578 Discontinued
0.6875 Remote Similarity NPD547 Clinical (unspecified phase)
0.6875 Remote Similarity NPD545 Clinical (unspecified phase)
0.687 Remote Similarity NPD1808 Phase 1
0.6855 Remote Similarity NPD9544 Approved
0.6855 Remote Similarity NPD78 Approved
0.68 Remote Similarity NPD281 Approved
0.6797 Remote Similarity NPD282 Approved
0.6769 Remote Similarity NPD194 Clinical (unspecified phase)
0.6718 Remote Similarity NPD252 Clinical (unspecified phase)
0.6716 Remote Similarity NPD1430 Approved
0.6716 Remote Similarity NPD1431 Approved
0.6693 Remote Similarity NPD1127 Approved
0.6693 Remote Similarity NPD1128 Approved
0.6692 Remote Similarity NPD209 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9290 Approved
0.6642 Remote Similarity NPD1730 Discontinued
0.6589 Remote Similarity NPD9632 Phase 3
0.6585 Remote Similarity NPD580 Discontinued
0.6542 Remote Similarity NPD9103 Approved
0.6542 Remote Similarity NPD9102 Approved
0.6519 Remote Similarity NPD549 Approved
0.648 Remote Similarity NPD2221 Clinical (unspecified phase)
0.6462 Remote Similarity NPD8829 Clinical (unspecified phase)
0.6452 Remote Similarity NPD9292 Approved
0.6452 Remote Similarity NPD9288 Approved
0.6452 Remote Similarity NPD76 Approved
0.6452 Remote Similarity NPD9289 Approved
0.6429 Remote Similarity NPD4262 Discontinued
0.6396 Remote Similarity NPD8838 Approved
0.6316 Remote Similarity NPD9083 Clinical (unspecified phase)
0.6299 Remote Similarity NPD8830 Phase 3
0.6294 Remote Similarity NPD7842 Phase 2
0.6269 Remote Similarity NPD1119 Phase 2
0.626 Remote Similarity NPD757 Phase 3
0.6231 Remote Similarity NPD1775 Approved
0.6231 Remote Similarity NPD1085 Approved
0.6202 Remote Similarity NPD579 Clinical (unspecified phase)
0.6197 Remote Similarity NPD775 Approved
0.6103 Remote Similarity NPD535 Approved
0.6069 Remote Similarity NPD3086 Phase 3
0.6066 Remote Similarity NPD8955 Approved
0.6066 Remote Similarity NPD8954 Approved
0.6031 Remote Similarity NPD9408 Phase 3
0.6015 Remote Similarity NPD9633 Phase 3
0.6014 Remote Similarity NPD7531 Clinical (unspecified phase)
0.6 Remote Similarity NPD9584 Phase 2
0.6 Remote Similarity NPD2253 Discontinued
0.6 Remote Similarity NPD3085 Phase 1
0.5957 Remote Similarity NPD582 Approved
0.595 Remote Similarity NPD1816 Clinical (unspecified phase)
0.5878 Remote Similarity NPD214 Approved
0.5878 Remote Similarity NPD213 Clinical (unspecified phase)
0.5852 Remote Similarity NPD248 Discontinued
0.5845 Remote Similarity NPD1117 Clinical (unspecified phase)
0.5828 Remote Similarity NPD4074 Clinical (unspecified phase)
0.5821 Remote Similarity NPD870 Clinical (unspecified phase)
0.5816 Remote Similarity NPD1118 Discontinued
0.5809 Remote Similarity NPD9650 Phase 3
0.5781 Remote Similarity NPD1368 Approved
0.5762 Remote Similarity NPD218 Approved
0.5762 Remote Similarity NPD217 Approved
0.5762 Remote Similarity NPD219 Phase 3
0.5762 Remote Similarity NPD216 Approved
0.5762 Remote Similarity NPD220 Clinical (unspecified phase)
0.5758 Remote Similarity NPD798 Discontinued
0.5743 Remote Similarity NPD353 Discontinued
0.5672 Remote Similarity NPD4812 Phase 1
0.5656 Remote Similarity NPD8836 Approved
0.5655 Remote Similarity NPD250 Approved
0.5655 Remote Similarity NPD249 Approved
0.563 Remote Similarity NPD9366 Approved
0.5608 Remote Similarity NPD548 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   83126
ChEMBL   CHEMBL430928
ZINC  

Physicochemical Properties

Molecular Weight:  196.06
ALogP:  -1.0867
MLogP:  1.46
XLogP:  -0.9
# Rotatable Bonds:  4
Polar Surface Area:  90.95
# H-Bond Aceptor:  6
# H-Bond Donor:  2
# Rings:  2
# Heavy Atoms:  14

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Similar NPs/Drugs