Natural Product: NPC246193

Natural Product ID:  NPC246193
Common Name:   Erinacean
IUPAC Name:   3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid
Synonyms:   Erinacean
Molecular Formula:   C8H9N5O3
Standard InCHIKey:  RXGSEDHUXCWOJX-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H9N5O3/c14-4(15)1-2-9-6-5-7(11-3-10-6)13-8(16)12-5/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13,16)
Canonical SMILES:  OC(=O)CCNc1ncnc2c1nc([nH]2)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
NPO13695 Isodictya erinacea Species Isodictyidae Eukaryota Antarctic PMID[9461659]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1864 Cell Line L5178Y Mus musculus LD50 = 50 ug/ml 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 NPC246193 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
0.8487 Intermediate Similarity NPC4837
0.8487 Intermediate Similarity NPC312187
0.8182 Intermediate Similarity NPC57279
0.8067 Intermediate Similarity NPC18335
0.7895 Intermediate Similarity NPC287876
0.782 Intermediate Similarity NPC14330
0.7761 Intermediate Similarity NPC104011
0.7656 Intermediate Similarity NPC68938
0.7623 Intermediate Similarity NPC476564
0.7385 Intermediate Similarity NPC189314
0.7377 Intermediate Similarity NPC174114
0.7377 Intermediate Similarity NPC87981
0.7368 Intermediate Similarity NPC5707
0.7254 Intermediate Similarity NPC33996
0.72 Intermediate Similarity NPC476562
0.72 Intermediate Similarity NPC476099
0.7153 Intermediate Similarity NPC161659
0.7153 Intermediate Similarity NPC209525
0.7153 Intermediate Similarity NPC317821
0.7132 Intermediate Similarity NPC248007
0.7083 Intermediate Similarity NPC129756
0.707 Intermediate Similarity NPC324484
0.7055 Intermediate Similarity NPC314152
0.7027 Intermediate Similarity NPC164665
0.7025 Intermediate Similarity NPC325906
0.7023 Intermediate Similarity NPC313547
0.7015 Intermediate Similarity NPC252603
0.6992 Remote Similarity NPC278549
0.697 Remote Similarity NPC148385
0.6959 Remote Similarity NPC107374
0.6959 Remote Similarity NPC156461
0.6959 Remote Similarity NPC21448
0.694 Remote Similarity NPC158847
0.6939 Remote Similarity NPC229974
0.6937 Remote Similarity NPC290959
0.6913 Remote Similarity NPC189068
0.6912 Remote Similarity NPC139776
0.6905 Remote Similarity NPC476561
0.6884 Remote Similarity NPC180493
0.688 Remote Similarity NPC293163
0.6867 Remote Similarity NPC219313
0.6867 Remote Similarity NPC269827
0.6867 Remote Similarity NPC309832
0.6863 Remote Similarity NPC328479
0.685 Remote Similarity NPC59314
0.6821 Remote Similarity NPC121222
0.6795 Remote Similarity NPC239737
0.6776 Remote Similarity NPC136349
0.6768 Remote Similarity NPC313897
0.6767 Remote Similarity NPC199790
0.6752 Remote Similarity NPC195140
0.6692 Remote Similarity NPC41958
0.6688 Remote Similarity NPC85689
0.6688 Remote Similarity NPC211025
0.6688 Remote Similarity NPC185991
0.6688 Remote Similarity NPC161224
0.6645 Remote Similarity NPC321814
0.6645 Remote Similarity NPC472816
0.6643 Remote Similarity NPC15566
0.6642 Remote Similarity NPC327613
0.6623 Remote Similarity NPC150853
0.6603 Remote Similarity NPC164952
0.6603 Remote Similarity NPC302778
0.6603 Remote Similarity NPC130586
0.6603 Remote Similarity NPC212551
0.6571 Remote Similarity NPC109322
0.6561 Remote Similarity NPC174802
0.6519 Remote Similarity NPC224076
0.6478 Remote Similarity NPC316618
0.6478 Remote Similarity NPC226245
0.6478 Remote Similarity NPC93365
0.6457 Remote Similarity NPC320256
0.6444 Remote Similarity NPC303899
0.6444 Remote Similarity NPC256849
0.6433 Remote Similarity NPC207633
0.6418 Remote Similarity NPC47936
0.6415 Remote Similarity NPC52238
0.638 Remote Similarity NPC323091
0.6379 Remote Similarity NPC313514
0.6375 Remote Similarity NPC54320
0.6375 Remote Similarity NPC313754
0.6375 Remote Similarity NPC311197
0.6358 Remote Similarity NPC185903
0.6352 Remote Similarity NPC472834
0.6349 Remote Similarity NPC51000
0.634 Remote Similarity NPC217656
0.6312 Remote Similarity NPC472833
0.6301 Remote Similarity NPC24589
0.6291 Remote Similarity NPC296437
0.6269 Remote Similarity NPC75131
0.6259 Remote Similarity NPC235501
0.6258 Remote Similarity NPC327477
0.6258 Remote Similarity NPC197068
0.625 Remote Similarity NPC470266
0.625 Remote Similarity NPC286696
0.6235 Remote Similarity NPC164845
0.6207 Remote Similarity NPC144223
0.6196 Remote Similarity NPC472832
0.6196 Remote Similarity NPC18308
0.6193 Remote Similarity NPC282458
0.6193 Remote Similarity NPC78941
0.619 Remote Similarity NPC243319
0.6178 Remote Similarity NPC244700
0.617 Remote Similarity NPC327579
0.6169 Remote Similarity NPC476528
0.6169 Remote Similarity NPC476433
0.6159 Remote Similarity NPC237812
0.6159 Remote Similarity NPC18223
0.6133 Remote Similarity NPC321929
0.6131 Remote Similarity NPC326082
0.6129 Remote Similarity NPC476520
0.6129 Remote Similarity NPC476522
0.6129 Remote Similarity NPC476013
0.6129 Remote Similarity NPC474986
0.6125 Remote Similarity NPC321052
0.6119 Remote Similarity NPC119133
0.6115 Remote Similarity NPC476408
0.6108 Remote Similarity NPC261595
0.6093 Remote Similarity NPC320818
0.609 Remote Similarity NPC89139
0.609 Remote Similarity NPC476521
0.6071 Remote Similarity NPC321458
0.6071 Remote Similarity NPC324033
0.6047 Remote Similarity NPC9639
0.5988 Remote Similarity NPC326529
0.597 Remote Similarity NPC111132
0.597 Remote Similarity NPC10466
0.5954 Remote Similarity NPC319100
0.5954 Remote Similarity NPC189261
0.5954 Remote Similarity NPC324198
0.5933 Remote Similarity NPC25465
0.5915 Remote Similarity NPC240084
0.5887 Remote Similarity NPC63433
0.5886 Remote Similarity NPC174020
0.5882 Remote Similarity NPC155498
0.5871 Remote Similarity NPC210947
0.5817 Remote Similarity NPC262926
0.5798 Remote Similarity NPC276373
0.5779 Remote Similarity NPC61198
0.5772 Remote Similarity NPC180462
0.5767 Remote Similarity NPC5802
0.5737 Remote Similarity NPC157821
0.5732 Remote Similarity NPC76544
0.5732 Remote Similarity NPC226184
0.5732 Remote Similarity NPC167285
0.5714 Remote Similarity NPC126634
0.5686 Remote Similarity NPC324009
0.5662 Remote Similarity NPC75844
0.566 Remote Similarity NPC8590
0.5652 Remote Similarity NPC163105
0.5649 Remote Similarity NPC319221
0.5641 Remote Similarity NPC314646
0.5635 Remote Similarity NPC265111
0.561 Remote Similarity NPC326694
0.5605 Remote Similarity NPC62151

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC246193 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
0.8067 Intermediate Similarity NPD8836 Approved
0.7895 Intermediate Similarity NPD8829 Clinical (unspecified phase)
0.7879 Intermediate Similarity NPD870 Clinical (unspecified phase)
0.7852 Intermediate Similarity NPD9083 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD3708 Phase 2
0.7536 Intermediate Similarity NPD9484 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD248 Discontinued
0.7463 Intermediate Similarity NPD9408 Phase 3
0.7385 Intermediate Similarity NPD8833 Approved
0.7385 Intermediate Similarity NPD8831 Approved
0.7368 Intermediate Similarity NPD8830 Phase 3
0.7299 Intermediate Similarity NPD9633 Phase 3
0.7259 Intermediate Similarity NPD579 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD4240 Approved
0.7143 Intermediate Similarity NPD1730 Discontinued
0.7132 Intermediate Similarity NPD9084 Phase 2
0.7068 Intermediate Similarity NPD9360 Approved
0.7055 Intermediate Similarity NPD185 Approved
0.7034 Intermediate Similarity NPD3696 Approved
0.7034 Intermediate Similarity NPD193 Suspended
0.7034 Intermediate Similarity NPD3695 Approved
0.7025 Intermediate Similarity NPD1777 Approved
0.7025 Intermediate Similarity NPD1776 Approved
0.7015 Intermediate Similarity NPD9289 Approved
0.7015 Intermediate Similarity NPD76 Approved
0.7015 Intermediate Similarity NPD9288 Approved
0.7015 Intermediate Similarity NPD9292 Approved
0.6959 Remote Similarity NPD250 Approved
0.6959 Remote Similarity NPD166 Approved
0.6959 Remote Similarity NPD249 Approved
0.6928 Remote Similarity NPD1750 Clinical (unspecified phase)
0.6928 Remote Similarity NPD1369 Phase 2
0.6884 Remote Similarity NPD78 Approved
0.6884 Remote Similarity NPD9544 Approved
0.6867 Remote Similarity NPD186 Discovery
0.6867 Remote Similarity NPD195 Approved
0.6853 Remote Similarity NPD1058 Discontinued
0.685 Remote Similarity NPD8837 Clinical (unspecified phase)
0.6824 Remote Similarity NPD1117 Clinical (unspecified phase)
0.6795 Remote Similarity NPD1732 Phase 3
0.6795 Remote Similarity NPD2646 Discontinued
0.6795 Remote Similarity NPD2624 Phase 2
0.6794 Remote Similarity NPD8955 Approved
0.6794 Remote Similarity NPD8954 Approved
0.6776 Remote Similarity NPD548 Clinical (unspecified phase)
0.6733 Remote Similarity NPD171 Discontinued
0.6688 Remote Similarity NPD283 Approved
0.6667 Remote Similarity NPD300 Approved
0.6623 Remote Similarity NPD7158 Phase 1
0.6603 Remote Similarity NPD3107 Discontinued
0.6603 Remote Similarity NPD242 Approved
0.6603 Remote Similarity NPD338 Approved
0.6577 Remote Similarity NPD1118 Discontinued
0.6569 Remote Similarity NPD578 Discontinued
0.6561 Remote Similarity NPD339 Approved
0.6556 Remote Similarity NPD9704 Approved
0.6554 Remote Similarity NPD1808 Phase 1
0.6531 Remote Similarity NPD1120 Approved
0.6531 Remote Similarity NPD1121 Approved
0.6522 Remote Similarity NPD3083 Approved
0.6522 Remote Similarity NPD580 Discontinued
0.6519 Remote Similarity NPD169 Phase 2
0.6497 Remote Similarity NPD214 Approved
0.6497 Remote Similarity NPD213 Clinical (unspecified phase)
0.6493 Remote Similarity NPD9375 Discontinued
0.6483 Remote Similarity NPD282 Approved
0.6479 Remote Similarity NPD281 Approved
0.6478 Remote Similarity NPD546 Clinical (unspecified phase)
0.6449 Remote Similarity NPD237 Clinical (unspecified phase)
0.6444 Remote Similarity NPD9359 Approved
0.6444 Remote Similarity NPD9358 Approved
0.6429 Remote Similarity NPD2221 Clinical (unspecified phase)
0.6403 Remote Similarity NPD307 Approved
0.6389 Remote Similarity NPD1128 Approved
0.6389 Remote Similarity NPD1127 Approved
0.6379 Remote Similarity NPD7138 Phase 2
0.6375 Remote Similarity NPD217 Approved
0.6375 Remote Similarity NPD218 Approved
0.6375 Remote Similarity NPD216 Approved
0.6375 Remote Similarity NPD219 Phase 3
0.6375 Remote Similarity NPD220 Clinical (unspecified phase)
0.6358 Remote Similarity NPD516 Clinical (unspecified phase)
0.6357 Remote Similarity NPD9409 Discontinued
0.635 Remote Similarity NPD9374 Approved
0.635 Remote Similarity NPD757 Phase 3
0.6349 Remote Similarity NPD8838 Approved
0.6324 Remote Similarity NPD9373 Approved
0.6323 Remote Similarity NPD7531 Clinical (unspecified phase)
0.6316 Remote Similarity NPD1430 Approved
0.6316 Remote Similarity NPD1431 Approved
0.6284 Remote Similarity NPD209 Clinical (unspecified phase)
0.6272 Remote Similarity NPD5666 Phase 2
0.6242 Remote Similarity NPD1119 Phase 2
0.6229 Remote Similarity NPD5682 Phase 3
0.6229 Remote Similarity NPD5683 Clinical (unspecified phase)
0.6229 Remote Similarity NPD5684 Clinical (unspecified phase)
0.6225 Remote Similarity NPD799 Phase 1
0.6214 Remote Similarity NPD9606 Approved
0.6207 Remote Similarity NPD1085 Approved
0.6207 Remote Similarity NPD1775 Approved
0.6205 Remote Similarity NPD7988 Suspended
0.619 Remote Similarity NPD9081 Clinical (unspecified phase)
0.617 Remote Similarity NPD9607 Approved
0.6169 Remote Similarity NPD1451 Approved
0.6169 Remote Similarity NPD2179 Discontinued
0.6168 Remote Similarity NPD2647 Phase 3
0.6165 Remote Similarity NPD9626 Clinical (unspecified phase)
0.6159 Remote Similarity NPD9133 Approved
0.6159 Remote Similarity NPD9628 Approved
0.6154 Remote Similarity NPD4262 Discontinued
0.6143 Remote Similarity NPD1368 Approved
0.6136 Remote Similarity NPD6417 Clinical (unspecified phase)
0.6133 Remote Similarity NPD8827 Approved
0.6119 Remote Similarity NPD9291 Approved
0.6108 Remote Similarity NPD247 Clinical (unspecified phase)
0.6098 Remote Similarity NPD5321 Phase 3
0.609 Remote Similarity NPD341 Approved
0.609 Remote Similarity NPD340 Approved
0.6062 Remote Similarity NPD7842 Phase 2
0.6027 Remote Similarity NPD4812 Phase 1
0.6023 Remote Similarity NPD2457 Phase 2
0.6023 Remote Similarity NPD2456 Phase 2
0.6012 Remote Similarity NPD1017 Clinical (unspecified phase)
0.6 Remote Similarity NPD2253 Discontinued
0.6 Remote Similarity NPD9086 Approved
0.5987 Remote Similarity NPD9627 Approved
0.5987 Remote Similarity NPD535 Approved
0.5986 Remote Similarity NPD9366 Approved
0.5986 Remote Similarity NPD515 Phase 1
0.597 Remote Similarity NPD8861 Approved
0.597 Remote Similarity NPD8859 Approved
0.597 Remote Similarity NPD8862 Approved
0.5962 Remote Similarity NPD9183 Clinical (unspecified phase)
0.5954 Remote Similarity NPD4171 Clinical (unspecified phase)
0.5948 Remote Similarity NPD9551 Approved
0.5948 Remote Similarity NPD9550 Approved
0.5928 Remote Similarity NPD2593 Clinical (unspecified phase)
0.592 Remote Similarity NPD1412 Clinical (unspecified phase)
0.5917 Remote Similarity NPD2134 Approved
0.5917 Remote Similarity NPD2136 Approved
0.5917 Remote Similarity NPD2135 Approved
0.5906 Remote Similarity NPD9571 Approved
0.5903 Remote Similarity NPD9290 Approved
0.5894 Remote Similarity NPD545 Clinical (unspecified phase)
0.5894 Remote Similarity NPD547 Clinical (unspecified phase)
0.5889 Remote Similarity NPD2630 Approved
0.5889 Remote Similarity NPD2632 Approved
0.5889 Remote Similarity NPD2631 Clinical (unspecified phase)
0.5879 Remote Similarity NPD3697 Discontinued
0.5878 Remote Similarity NPD8826 Approved
0.5875 Remote Similarity NPD4183 Phase 3
0.5875 Remote Similarity NPD4182 Phase 3
0.5852 Remote Similarity NPD4716 Approved
0.5844 Remote Similarity NPD6112 Approved
0.5819 Remote Similarity NPD3593 Approved
0.5819 Remote Similarity NPD4744 Clinical (unspecified phase)
0.5817 Remote Similarity NPD194 Clinical (unspecified phase)
0.5782 Remote Similarity NPD798 Discontinued
0.5779 Remote Similarity NPD252 Clinical (unspecified phase)
0.5775 Remote Similarity NPD9584 Phase 2
0.5754 Remote Similarity NPD1692 Approved
0.5752 Remote Similarity NPD1264 Phase 2
0.5732 Remote Similarity NPD231 Clinical (unspecified phase)
0.5725 Remote Similarity NPD1816 Clinical (unspecified phase)
0.5714 Remote Similarity NPD306 Approved
0.5714 Remote Similarity NPD1335 Approved
0.5706 Remote Similarity NPD1122 Clinical (unspecified phase)
0.5697 Remote Similarity NPD1731 Clinical (unspecified phase)
0.569 Remote Similarity NPD1567 Clinical (unspecified phase)
0.5689 Remote Similarity NPD2604 Approved
0.5672 Remote Similarity NPD9193 Approved
0.5672 Remote Similarity NPD9194 Approved
0.5662 Remote Similarity NPD8566 Approved
0.566 Remote Similarity NPD2618 Phase 1
0.5659 Remote Similarity NPD8565 Clinical (unspecified phase)
0.5658 Remote Similarity NPD9632 Phase 3
0.5649 Remote Similarity NPD5340 Clinical (unspecified phase)
0.5636 Remote Similarity NPD536 Clinical (unspecified phase)
0.5633 Remote Similarity NPD549 Approved
0.5633 Remote Similarity NPD875 Clinical (unspecified phase)
0.5625 Remote Similarity NPD3706 Clinical (unspecified phase)
0.5607 Remote Similarity NPD2478 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   10680590
ChEMBL   CHEMBL503334
ZINC  

Physicochemical Properties

Molecular Weight:  223.07
ALogP:  -1.4945
MLogP:  1.46
XLogP:  -0.773
# Rotatable Bonds:  6
Polar Surface Area:  124.02
# H-Bond Aceptor:  7
# H-Bond Donor:  4
# Rings:  2
# Heavy Atoms:  16

Download Data

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Structure MOL file  
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Biological Activities  
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