Natural Product: NPC161224

Natural Product ID:  NPC161224
Common Name:   Datp
IUPAC Name:   [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Synonyms:   2'-Deoxyadenosine 5'-Triphosphate; dATP; Deoxyadenosine 5'-Triphosphate
Molecular Formula:   C10H16N5O12P3
Standard InCHIKey:  SUYVUBYJARFZHO-RRKCRQDMSA-N
Standard InCHI:  InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
Canonical SMILES:  O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1cnc2c1ncnc2N
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
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT4492 Individual Protein P2Y purinoceptor 1 Meleagris gallopavo EC50 = 19000 nM 12213051
NPT3829 Individual Protein Purinergic receptor P2Y11 Homo sapiens EC50 = 9000 nM 12213051
NPT26 Individual Protein Reverse transcriptase Human immunodeficiency virus 1 Ratio = 6.7 17620380
NPT2 Others Unspecified Ratio = 1.7 17620380
NPT2 Others Unspecified Kd = 6900 nM 17620380
NPT2 Others Unspecified Kd = 7500 nM 17620380
NPT2 Others Unspecified Inhibition = 75 % 17620380
NPT2 Others Unspecified Inhibition = 1.6 % 17620380
NPT26 Individual Protein Reverse transcriptase Human immunodeficiency virus 1 Activity = 24.4 /s 19596885
NPT26 Individual Protein Reverse transcriptase Human immunodeficiency virus 1 Kd = 3200 nM 19596885
NPT26 Individual Protein Reverse transcriptase Human immunodeficiency virus 1 Ratio = 7.6 /uM/s 19596885
NPT26 Individual Protein Reverse transcriptase Human immunodeficiency virus 1 Kd = 3200 nM 21700368
NPT2 Others Unspecified Kd = 2500 nM 21700368
NPT26 Individual Protein Reverse transcriptase Human immunodeficiency virus 1 Ratio = 455 /uM/min 21700368
NPT2 Others Unspecified Ratio = 355 /uM/min 21700368
NPT26 Individual Protein Reverse transcriptase Human immunodeficiency virus 1 Kd = 4600 nM 22595174
NPT26 Individual Protein Reverse transcriptase Human immunodeficiency virus 1 Activity = 2.7 /s/microM 22595174
NPT2 Others Unspecified Kd = 6600 nM 22595174
NPT2 Others Unspecified Activity = 0.61 /s/microM 22595174
NPT4216 Individual Protein Thymidine kinase, cytosolic Cricetulus griseus Activity = 107 % 458818
NPT1755 Individual Protein Thymidine kinase, cytosolic Homo sapiens Activity = 108 % 458818
NPT4863 Individual Protein Thymidine kinase, mitochondrial Homo sapiens Activity = 56 % 458818

  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 NPC161224 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
0.9787 High Similarity NPC174802
0.9783 High Similarity NPC121222
0.9716 High Similarity NPC164952
0.9716 High Similarity NPC130586
0.965 High Similarity NPC226245
0.9574 High Similarity NPC211025
0.9574 High Similarity NPC185991
0.9574 High Similarity NPC85689
0.9507 High Similarity NPC321814
0.9441 High Similarity NPC302778
0.9441 High Similarity NPC212551
0.9379 High Similarity NPC316618
0.9324 High Similarity NPC323091
0.931 High Similarity NPC224076
0.9275 High Similarity NPC209525
0.9275 High Similarity NPC161659
0.9149 High Similarity NPC156461
0.9149 High Similarity NPC21448
0.9149 High Similarity NPC107374
0.9143 High Similarity NPC314152
0.9085 High Similarity NPC189068
0.9085 High Similarity NPC164665
0.9079 High Similarity NPC326082
0.9021 High Similarity NPC219313
0.9021 High Similarity NPC269827
0.9021 High Similarity NPC309832
0.9007 High Similarity NPC229974
0.8865 High Similarity NPC317821
0.8846 High Similarity NPC326529
0.879 High Similarity NPC189261
0.879 High Similarity NPC324198
0.879 High Similarity NPC319100
0.8766 High Similarity NPC321458
0.8766 High Similarity NPC324033
0.8716 High Similarity NPC472816
0.8701 High Similarity NPC261595
0.8609 High Similarity NPC239737
0.8467 Intermediate Similarity NPC207633
0.8403 Intermediate Similarity NPC129756
0.8389 Intermediate Similarity NPC136349
0.8344 Intermediate Similarity NPC328479
0.8333 Intermediate Similarity NPC33996
0.8333 Intermediate Similarity NPC150853
0.8301 Intermediate Similarity NPC52238
0.8247 Intermediate Similarity NPC54320
0.8247 Intermediate Similarity NPC313754
0.8247 Intermediate Similarity NPC311197
0.8243 Intermediate Similarity NPC317746
0.8207 Intermediate Similarity NPC30326
0.8188 Intermediate Similarity NPC232408
0.8188 Intermediate Similarity NPC64705
0.8176 Intermediate Similarity NPC318590
0.8121 Intermediate Similarity NPC177169
0.8077 Intermediate Similarity NPC195140
0.8069 Intermediate Similarity NPC320818
0.8054 Intermediate Similarity NPC211820
0.8054 Intermediate Similarity NPC251233
0.8041 Intermediate Similarity NPC186619
0.8 Intermediate Similarity NPC89147
0.8 Intermediate Similarity NPC274384
0.7937 Intermediate Similarity NPC324484
0.7901 Intermediate Similarity NPC290959
0.7888 Intermediate Similarity NPC325906
0.7857 Intermediate Similarity NPC326694
0.7785 Intermediate Similarity NPC93365
0.7702 Intermediate Similarity NPC14590
0.7635 Intermediate Similarity NPC262926
0.7584 Intermediate Similarity NPC61198
0.75 Intermediate Similarity NPC313897
0.7421 Intermediate Similarity NPC321052
0.7399 Intermediate Similarity NPC24589
0.7383 Intermediate Similarity NPC324009
0.7371 Intermediate Similarity NPC282458
0.7371 Intermediate Similarity NPC78941
0.7333 Intermediate Similarity NPC319221
0.729 Intermediate Similarity NPC315642
0.729 Intermediate Similarity NPC74306
0.7079 Intermediate Similarity NPC313514
0.6941 Remote Similarity NPC33382
0.6901 Remote Similarity NPC168702
0.6901 Remote Similarity NPC125659
0.6898 Remote Similarity NPC276373
0.6866 Remote Similarity NPC107160
0.6862 Remote Similarity NPC5802
0.6825 Remote Similarity NPC157821
0.6821 Remote Similarity NPC222174
0.6765 Remote Similarity NPC21461
0.6714 Remote Similarity NPC476564
0.671 Remote Similarity NPC57279
0.6706 Remote Similarity NPC321393
0.6689 Remote Similarity NPC327579
0.6688 Remote Similarity NPC246193
0.6688 Remote Similarity NPC104011
0.6667 Remote Similarity NPC158055
0.6619 Remote Similarity NPC174114
0.6619 Remote Similarity NPC87981
0.6483 Remote Similarity NPC312187
0.6483 Remote Similarity NPC4837
0.6436 Remote Similarity NPC250178
0.6364 Remote Similarity NPC248007
0.6316 Remote Similarity NPC472834
0.625 Remote Similarity NPC18335
0.6224 Remote Similarity NPC103388
0.6169 Remote Similarity NPC139776
0.6164 Remote Similarity NPC287876
0.6132 Remote Similarity NPC160666
0.6101 Remote Similarity NPC14330
0.6013 Remote Similarity NPC68938
0.6012 Remote Similarity NPC217656
0.5976 Remote Similarity NPC89139
0.5964 Remote Similarity NPC296437
0.5928 Remote Similarity NPC470266
0.5886 Remote Similarity NPC109322
0.5872 Remote Similarity NPC244700
0.586 Remote Similarity NPC164845
0.5858 Remote Similarity NPC476433
0.5858 Remote Similarity NPC476528
0.5824 Remote Similarity NPC476013
0.5824 Remote Similarity NPC476520
0.5824 Remote Similarity NPC476522
0.5824 Remote Similarity NPC474986
0.5819 Remote Similarity NPC472833
0.5814 Remote Similarity NPC476408
0.5812 Remote Similarity NPC265111
0.5806 Remote Similarity NPC189314
0.5789 Remote Similarity NPC476521
0.5782 Remote Similarity NPC476561
0.5767 Remote Similarity NPC473585
0.5723 Remote Similarity NPC5707
0.5722 Remote Similarity NPC472832
0.5722 Remote Similarity NPC18308
0.5714 Remote Similarity NPC313547
0.5652 Remote Similarity NPC180493
0.56 Remote Similarity NPC476099

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC161224 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
0.9787 High Similarity NPD339 Approved
0.9716 High Similarity NPD338 Approved
0.9574 High Similarity NPD283 Approved
0.9441 High Similarity NPD242 Approved
0.931 High Similarity NPD169 Phase 2
0.9149 High Similarity NPD250 Approved
0.9149 High Similarity NPD249 Approved
0.9143 High Similarity NPD185 Approved
0.9073 High Similarity NPD7988 Suspended
0.9021 High Similarity NPD186 Discovery
0.9021 High Similarity NPD195 Approved
0.9014 High Similarity NPD166 Approved
0.9 High Similarity NPD193 Suspended
0.879 High Similarity NPD4171 Clinical (unspecified phase)
0.8784 High Similarity NPD1750 Clinical (unspecified phase)
0.8784 High Similarity NPD3107 Discontinued
0.8784 High Similarity NPD1369 Phase 2
0.8734 High Similarity NPD1412 Clinical (unspecified phase)
0.8701 High Similarity NPD247 Clinical (unspecified phase)
0.8625 High Similarity NPD4716 Approved
0.8609 High Similarity NPD2646 Discontinued
0.8609 High Similarity NPD1732 Phase 3
0.8609 High Similarity NPD2624 Phase 2
0.8571 High Similarity NPD4744 Clinical (unspecified phase)
0.8506 High Similarity NPD3083 Approved
0.8389 Intermediate Similarity NPD548 Clinical (unspecified phase)
0.8364 Intermediate Similarity NPD6417 Clinical (unspecified phase)
0.8263 Intermediate Similarity NPD2631 Clinical (unspecified phase)
0.8263 Intermediate Similarity NPD2630 Approved
0.8263 Intermediate Similarity NPD2632 Approved
0.8247 Intermediate Similarity NPD217 Approved
0.8247 Intermediate Similarity NPD216 Approved
0.8247 Intermediate Similarity NPD219 Phase 3
0.8247 Intermediate Similarity NPD220 Clinical (unspecified phase)
0.8247 Intermediate Similarity NPD218 Approved
0.8227 Intermediate Similarity NPD248 Discontinued
0.8176 Intermediate Similarity NPD2647 Phase 3
0.817 Intermediate Similarity NPD214 Approved
0.817 Intermediate Similarity NPD213 Clinical (unspecified phase)
0.8085 Intermediate Similarity NPD870 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD7158 Phase 1
0.7927 Intermediate Similarity NPD5666 Phase 2
0.7902 Intermediate Similarity NPD9633 Phase 3
0.7888 Intermediate Similarity NPD1776 Approved
0.7888 Intermediate Similarity NPD1777 Approved
0.7857 Intermediate Similarity NPD3085 Phase 1
0.7817 Intermediate Similarity NPD9408 Phase 3
0.7806 Intermediate Similarity NPD3086 Phase 3
0.7785 Intermediate Similarity NPD546 Clinical (unspecified phase)
0.7736 Intermediate Similarity NPD4074 Clinical (unspecified phase)
0.7724 Intermediate Similarity NPD9632 Phase 3
0.7616 Intermediate Similarity NPD3695 Approved
0.7616 Intermediate Similarity NPD3696 Approved
0.7602 Intermediate Similarity NPD1692 Approved
0.7586 Intermediate Similarity NPD4054 Clinical (unspecified phase)
0.7584 Intermediate Similarity NPD252 Clinical (unspecified phase)
0.7514 Intermediate Similarity NPD5682 Phase 3
0.7514 Intermediate Similarity NPD5683 Clinical (unspecified phase)
0.7514 Intermediate Similarity NPD5684 Clinical (unspecified phase)
0.7423 Intermediate Similarity NPD516 Clinical (unspecified phase)
0.74 Intermediate Similarity NPD194 Clinical (unspecified phase)
0.7386 Intermediate Similarity NPD549 Approved
0.7308 Intermediate Similarity NPD171 Discontinued
0.7296 Intermediate Similarity NPD3708 Phase 2
0.729 Intermediate Similarity NPD582 Approved
0.7244 Intermediate Similarity NPD4240 Approved
0.7205 Intermediate Similarity NPD536 Clinical (unspecified phase)
0.7079 Intermediate Similarity NPD7138 Phase 2
0.7037 Intermediate Similarity NPD353 Discontinued
0.7022 Intermediate Similarity NPD1063 Phase 2
0.689 Remote Similarity NPD231 Clinical (unspecified phase)
0.6878 Remote Similarity NPD2965 Clinical (unspecified phase)
0.6842 Remote Similarity NPD2877 Clinical (unspecified phase)
0.6842 Remote Similarity NPD2876 Phase 3
0.6837 Remote Similarity NPD5080 Phase 2
0.6786 Remote Similarity NPD5079 Phase 2
0.6771 Remote Similarity NPD2824 Phase 2
0.6735 Remote Similarity NPD9606 Approved
0.6689 Remote Similarity NPD9607 Approved
0.6687 Remote Similarity NPD9605 Phase 3
0.6685 Remote Similarity NPD1046 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6840 Approved
0.6633 Remote Similarity NPD2902 Phase 2
0.6633 Remote Similarity NPD2903 Clinical (unspecified phase)
0.6624 Remote Similarity NPD1119 Phase 2
0.6615 Remote Similarity NPD4495 Phase 1
0.6561 Remote Similarity NPD209 Clinical (unspecified phase)
0.6533 Remote Similarity NPD9409 Discontinued
0.6524 Remote Similarity NPD1730 Discontinued
0.6481 Remote Similarity NPD2253 Discontinued
0.6456 Remote Similarity NPD1058 Discontinued
0.6437 Remote Similarity NPD527 Clinical (unspecified phase)
0.6419 Remote Similarity NPD9374 Approved
0.6395 Remote Similarity NPD9373 Approved
0.6392 Remote Similarity NPD545 Clinical (unspecified phase)
0.6364 Remote Similarity NPD9084 Phase 2
0.6358 Remote Similarity NPD307 Approved
0.6329 Remote Similarity NPD282 Approved
0.631 Remote Similarity NPD2152 Clinical (unspecified phase)
0.6296 Remote Similarity NPD799 Phase 1
0.6289 Remote Similarity NPD547 Clinical (unspecified phase)
0.628 Remote Similarity NPD1430 Approved
0.628 Remote Similarity NPD1431 Approved
0.625 Remote Similarity NPD775 Approved
0.625 Remote Similarity NPD8836 Approved
0.622 Remote Similarity NPD1118 Discontinued
0.6205 Remote Similarity NPD4458 Phase 2
0.6205 Remote Similarity NPD4459 Clinical (unspecified phase)
0.619 Remote Similarity NPD7531 Clinical (unspecified phase)
0.6164 Remote Similarity NPD8829 Clinical (unspecified phase)
0.6149 Remote Similarity NPD9083 Clinical (unspecified phase)
0.6139 Remote Similarity NPD1128 Approved
0.6139 Remote Similarity NPD1127 Approved
0.6138 Remote Similarity NPD207 Discontinued
0.6093 Remote Similarity NPD9584 Phase 2
0.6054 Remote Similarity NPD1816 Clinical (unspecified phase)
0.6048 Remote Similarity NPD1117 Clinical (unspecified phase)
0.6037 Remote Similarity NPD6112 Approved
0.6022 Remote Similarity NPD9582 Phase 3
0.6013 Remote Similarity NPD281 Approved
0.6012 Remote Similarity NPD9484 Clinical (unspecified phase)
0.6 Remote Similarity NPD1808 Phase 1
0.5987 Remote Similarity NPD798 Discontinued
0.5981 Remote Similarity NPD6381 Phase 2
0.5976 Remote Similarity NPD1120 Approved
0.5976 Remote Similarity NPD1121 Approved
0.593 Remote Similarity NPD5486 Discontinued
0.5922 Remote Similarity NPD2593 Clinical (unspecified phase)
0.59 Remote Similarity NPD34 Approved
0.59 Remote Similarity NPD4715 Clinical (unspecified phase)
0.59 Remote Similarity NPD4713 Clinical (unspecified phase)
0.59 Remote Similarity NPD4714 Approved
0.5899 Remote Similarity NPD7502 Clinical (unspecified phase)
0.5894 Remote Similarity NPD9375 Discontinued
0.5879 Remote Similarity NPD535 Approved
0.5842 Remote Similarity NPD5458 Discontinued
0.5813 Remote Similarity NPD2453 Phase 2
0.5813 Remote Similarity NPD2450 Phase 2
0.5813 Remote Similarity NPD2452 Phase 2
0.5813 Remote Similarity NPD2451 Phase 2
0.5806 Remote Similarity NPD1368 Approved
0.5806 Remote Similarity NPD8831 Approved
0.5806 Remote Similarity NPD8833 Approved
0.5802 Remote Similarity NPD6036 Suspended
0.58 Remote Similarity NPD9416 Phase 3
0.58 Remote Similarity NPD9417 Phase 3
0.5779 Remote Similarity NPD757 Phase 3
0.5778 Remote Similarity NPD8250 Phase 2
0.5776 Remote Similarity NPD1775 Approved
0.5776 Remote Similarity NPD1085 Approved
0.5776 Remote Similarity NPD515 Phase 1
0.5759 Remote Similarity NPD2221 Clinical (unspecified phase)
0.5735 Remote Similarity NPD796 Phase 2
0.5723 Remote Similarity NPD8830 Phase 3
0.5705 Remote Similarity NPD9626 Clinical (unspecified phase)
0.5699 Remote Similarity NPD3913 Clinical (unspecified phase)
0.5682 Remote Similarity NPD7842 Phase 2
0.5678 Remote Similarity NPD691 Discontinued
0.5669 Remote Similarity NPD578 Discontinued
0.5652 Remote Similarity NPD9544 Approved
0.5652 Remote Similarity NPD78 Approved
0.5644 Remote Similarity NPD1354 Approved
0.5644 Remote Similarity NPD1356 Approved
0.5644 Remote Similarity NPD1355 Clinical (unspecified phase)
0.564 Remote Similarity NPD9704 Approved
0.5633 Remote Similarity NPD580 Discontinued

Structure

External Identifiers

PubChem CID   15993
ChEMBL   CHEMBL335538
ZINC  

Physicochemical Properties

Molecular Weight:  491.00
ALogP:  -2.5518
MLogP:  0.36
XLogP:  -5.324
# Rotatable Bonds:  14
Polar Surface Area:  288.33
# H-Bond Aceptor:  17
# H-Bond Donor:  6
# Rings:  3
# Heavy Atoms:  30

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs