Natural Product: NPC320256

Natural Product ID:  NPC320256
Common Name:   2-Amino-7,9-Dihydro-3H-Purine-6,8-Dione
IUPAC Name:   2-amino-7,9-dihydro-3H-purine-6,8-dione
Synonyms:  
Molecular Formula:   C5H5N5O2
Standard InCHIKey:  CLGFIVUFZRGQRP-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
Canonical SMILES:  Oc1nc2c([nH]1)[nH]c(=N)nc2O
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 cerebrospinal fluid PMID[11255442]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[11315839]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 39810.7 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 NPC320256 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
0.8878 High Similarity NPC59314
0.8571 High Similarity NPC293163
0.8381 Intermediate Similarity NPC41958
0.7961 Intermediate Similarity NPC10466
0.7798 Intermediate Similarity NPC313547
0.7719 Intermediate Similarity NPC5707
0.7642 Intermediate Similarity NPC119133
0.7475 Intermediate Similarity NPC290449
0.7456 Intermediate Similarity NPC327579
0.7383 Intermediate Similarity NPC476562
0.7184 Intermediate Similarity NPC51000
0.7168 Intermediate Similarity NPC199790
0.7131 Intermediate Similarity NPC287876
0.7049 Intermediate Similarity NPC14330
0.6903 Remote Similarity NPC4837
0.6903 Remote Similarity NPC312187
0.6881 Remote Similarity NPC476561
0.688 Remote Similarity NPC324009
0.6838 Remote Similarity NPC240084
0.6825 Remote Similarity NPC319221
0.681 Remote Similarity NPC63433
0.6695 Remote Similarity NPC278549
0.6641 Remote Similarity NPC262926
0.6639 Remote Similarity NPC158847
0.6612 Remote Similarity NPC139776
0.6607 Remote Similarity NPC476099
0.6589 Remote Similarity NPC61198
0.646 Remote Similarity NPC476564
0.6457 Remote Similarity NPC246193
0.6452 Remote Similarity NPC248007
0.6343 Remote Similarity NPC186619
0.6316 Remote Similarity NPC18335
0.6303 Remote Similarity NPC327613
0.6293 Remote Similarity NPC75131
0.625 Remote Similarity NPC318590
0.625 Remote Similarity NPC211820
0.625 Remote Similarity NPC251233
0.622 Remote Similarity NPC144223
0.6204 Remote Similarity NPC317746
0.6204 Remote Similarity NPC274384
0.6204 Remote Similarity NPC177169
0.6204 Remote Similarity NPC89147
0.6159 Remote Similarity NPC64705
0.6159 Remote Similarity NPC232408
0.6116 Remote Similarity NPC148385
0.6107 Remote Similarity NPC57279
0.605 Remote Similarity NPC47936
0.6048 Remote Similarity NPC252603
0.6036 Remote Similarity NPC9639
0.597 Remote Similarity NPC320818
0.5942 Remote Similarity NPC8590
0.5882 Remote Similarity NPC30326
0.582 Remote Similarity NPC303899
0.5814 Remote Similarity NPC15566
0.5776 Remote Similarity NPC87981
0.5776 Remote Similarity NPC174114
0.576 Remote Similarity NPC189314
0.576 Remote Similarity NPC68938
0.5726 Remote Similarity NPC273327
0.5714 Remote Similarity NPC315642
0.5714 Remote Similarity NPC74306
0.5714 Remote Similarity NPC243319
0.5678 Remote Similarity NPC111132
0.5606 Remote Similarity NPC180462

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC320256 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
0.8878 High Similarity NPD8837 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD9360 Approved
0.8 Intermediate Similarity NPD237 Clinical (unspecified phase)
0.7944 Intermediate Similarity NPD9375 Discontinued
0.7727 Intermediate Similarity NPD9374 Approved
0.7719 Intermediate Similarity NPD8830 Phase 3
0.7642 Intermediate Similarity NPD9291 Approved
0.7545 Intermediate Similarity NPD9373 Approved
0.7456 Intermediate Similarity NPD307 Approved
0.7456 Intermediate Similarity NPD9607 Approved
0.7391 Intermediate Similarity NPD9409 Discontinued
0.7368 Intermediate Similarity NPD9606 Approved
0.72 Intermediate Similarity NPD9103 Approved
0.72 Intermediate Similarity NPD9102 Approved
0.7184 Intermediate Similarity NPD8838 Approved
0.7131 Intermediate Similarity NPD8829 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD209 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD515 Phase 1
0.6909 Remote Similarity NPD9626 Clinical (unspecified phase)
0.6825 Remote Similarity NPD9083 Clinical (unspecified phase)
0.6746 Remote Similarity NPD547 Clinical (unspecified phase)
0.6746 Remote Similarity NPD545 Clinical (unspecified phase)
0.6641 Remote Similarity NPD194 Clinical (unspecified phase)
0.6589 Remote Similarity NPD1120 Approved
0.6589 Remote Similarity NPD1121 Approved
0.6589 Remote Similarity NPD252 Clinical (unspecified phase)
0.6489 Remote Similarity NPD1808 Phase 1
0.6452 Remote Similarity NPD9084 Phase 2
0.6343 Remote Similarity NPD1430 Approved
0.6343 Remote Similarity NPD1431 Approved
0.6316 Remote Similarity NPD8836 Approved
0.6269 Remote Similarity NPD549 Approved
0.6202 Remote Similarity NPD9632 Phase 3
0.6186 Remote Similarity NPD8954 Approved
0.6186 Remote Similarity NPD8955 Approved
0.6071 Remote Similarity NPD775 Approved
0.6048 Remote Similarity NPD9289 Approved
0.6048 Remote Similarity NPD9292 Approved
0.6048 Remote Similarity NPD9288 Approved
0.6048 Remote Similarity NPD76 Approved
0.5944 Remote Similarity NPD7842 Phase 2
0.5944 Remote Similarity NPD3086 Phase 3
0.5874 Remote Similarity NPD3085 Phase 1
0.5854 Remote Similarity NPD9584 Phase 2
0.5854 Remote Similarity NPD9086 Approved
0.5814 Remote Similarity NPD579 Clinical (unspecified phase)
0.5812 Remote Similarity NPD340 Approved
0.5812 Remote Similarity NPD341 Approved
0.576 Remote Similarity NPD8831 Approved
0.576 Remote Similarity NPD8833 Approved
0.5714 Remote Similarity NPD578 Discontinued
0.5714 Remote Similarity NPD582 Approved
0.5714 Remote Similarity NPD9081 Clinical (unspecified phase)
0.5705 Remote Similarity NPD4074 Clinical (unspecified phase)
0.5678 Remote Similarity NPD8861 Approved
0.5678 Remote Similarity NPD8862 Approved
0.5678 Remote Similarity NPD8859 Approved
0.5667 Remote Similarity NPD1816 Clinical (unspecified phase)
0.5664 Remote Similarity NPD9101 Discontinued
0.5649 Remote Similarity NPD9408 Phase 3
0.5615 Remote Similarity NPD798 Discontinued
0.5606 Remote Similarity NPD300 Approved

Structure

External Identifiers

PubChem CID   65154
ChEMBL   CHEMBL1328799
ZINC  

Physicochemical Properties

Molecular Weight:  167.04
ALogP:  -1.5667
MLogP:  1.24
XLogP:  -0.966
# Rotatable Bonds:  2
Polar Surface Area:  117.38
# H-Bond Aceptor:  6
# H-Bond Donor:  5
# Rings:  2
# Heavy Atoms:  12

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs