Drug Information

Drug ID:  NPD4714
Drug Name:  Tenofovir Alafenamide
Molecular Formula:  C21H29N6O5P
Canonical SMILES:  C[C@H](Cn1cnc2c1ncnc2N)OC[P@@](=O)(N[C@H](C(=O)OC(C)C)C)Oc1ccccc1
Standard InCHI:  InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1
Standard InCHIKey:  LDEKQSIMHVQZJK-CAQYMETFSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4714

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.7559 NPC250178
Intermediate Similarity 0.7534 NPC160666
Intermediate Similarity 0.7131 NPC150447
Intermediate Similarity 0.7098 NPC115595
Intermediate Similarity 0.7067 NPC21461
Intermediate Similarity 0.7051 NPC50511
Remote Similarity 0.6933 NPC107160
Remote Similarity 0.6582 NPC295452
Remote Similarity 0.6582 NPC171393
Remote Similarity 0.6538 NPC158055
Remote Similarity 0.6457 NPC242923
Remote Similarity 0.6429 NPC471603
Remote Similarity 0.6422 NPC323244
Remote Similarity 0.6398 NPC313514
Remote Similarity 0.6352 NPC187145
Remote Similarity 0.6314 NPC328924
Remote Similarity 0.6296 NPC280638
Remote Similarity 0.6293 NPC130570
Remote Similarity 0.6261 NPC308906
Remote Similarity 0.6212 NPC469975
Remote Similarity 0.6197 NPC125597
Remote Similarity 0.619 NPC473585
Remote Similarity 0.6175 NPC74619
Remote Similarity 0.6154 NPC317054
Remote Similarity 0.614 NPC472289
Remote Similarity 0.6117 NPC290959
Remote Similarity 0.6116 NPC30540
Remote Similarity 0.6098 NPC325906
Remote Similarity 0.6091 NPC471614
Remote Similarity 0.6082 NPC316756
Remote Similarity 0.6071 NPC103388
Remote Similarity 0.607 NPC120070
Remote Similarity 0.6068 NPC473317
Remote Similarity 0.6049 NPC324484
Remote Similarity 0.6041 NPC39092
Remote Similarity 0.6034 NPC24370
Remote Similarity 0.6034 NPC319232
Remote Similarity 0.603 NPC321814
Remote Similarity 0.6024 NPC472031
Remote Similarity 0.6024 NPC472066
Remote Similarity 0.6024 NPC472067
Remote Similarity 0.6016 NPC314882
Remote Similarity 0.601 NPC150853
Remote Similarity 0.6008 NPC472068
Remote Similarity 0.6 NPC302778
Remote Similarity 0.6 NPC212551
Remote Similarity 0.6 NPC265111
Remote Similarity 0.5993 NPC477633
Remote Similarity 0.5991 NPC316403
Remote Similarity 0.599 NPC239737
Remote Similarity 0.5982 NPC54537
Remote Similarity 0.598 NPC85689
Remote Similarity 0.598 NPC185991
Remote Similarity 0.598 NPC211025
Remote Similarity 0.597 NPC174802
Remote Similarity 0.5951 NPC477796
Remote Similarity 0.5951 NPC477795
Remote Similarity 0.5951 NPC477805
Remote Similarity 0.5951 NPC477806
Remote Similarity 0.595 NPC323752
Remote Similarity 0.5945 NPC63109
Remote Similarity 0.5943 NPC28945
Remote Similarity 0.5941 NPC224076
Remote Similarity 0.594 NPC467439
Remote Similarity 0.5936 NPC56271
Remote Similarity 0.5935 NPC144114
Remote Similarity 0.5933 NPC164664
Remote Similarity 0.5932 NPC17305
Remote Similarity 0.5923 NPC62995
Remote Similarity 0.592 NPC130586
Remote Similarity 0.592 NPC164952
Remote Similarity 0.5917 NPC230805
Remote Similarity 0.5915 NPC315804
Remote Similarity 0.5915 NPC48317
Remote Similarity 0.5915 NPC313804
Remote Similarity 0.5911 NPC226245
Remote Similarity 0.5909 NPC121222
Remote Similarity 0.5905 NPC476688
Remote Similarity 0.5905 NPC105758
Remote Similarity 0.5905 NPC476287
Remote Similarity 0.5905 NPC476686
Remote Similarity 0.59 NPC161224
Remote Similarity 0.5897 NPC12100
Remote Similarity 0.5893 NPC187558
Remote Similarity 0.5891 NPC472834
Remote Similarity 0.5885 NPC278874
Remote Similarity 0.5885 NPC220852
Remote Similarity 0.5875 NPC186351
Remote Similarity 0.5875 NPC244536
Remote Similarity 0.5867 NPC19872
Remote Similarity 0.5865 NPC261595
Remote Similarity 0.5862 NPC472833
Remote Similarity 0.586 NPC477891
Remote Similarity 0.586 NPC161887
Remote Similarity 0.5859 NPC478006
Remote Similarity 0.5854 NPC18308
Remote Similarity 0.5854 NPC472832
Remote Similarity 0.5846 NPC315467
Remote Similarity 0.5845 NPC323091
Remote Similarity 0.5844 NPC113369
Remote Similarity 0.5837 NPC324033
Remote Similarity 0.5837 NPC321458
Remote Similarity 0.5833 NPC470500
Remote Similarity 0.5833 NPC316618
Remote Similarity 0.5826 NPC287208
Remote Similarity 0.5825 NPC296437
Remote Similarity 0.5824 NPC478010
Remote Similarity 0.5824 NPC478009
Remote Similarity 0.5815 NPC5802
Remote Similarity 0.5813 NPC285343
Remote Similarity 0.5812 NPC477979
Remote Similarity 0.5811 NPC477634
Remote Similarity 0.5811 NPC84853
Remote Similarity 0.5806 NPC24589
Remote Similarity 0.5805 NPC197141
Remote Similarity 0.5804 NPC267928
Remote Similarity 0.5802 NPC208060
Remote Similarity 0.5797 NPC25899
Remote Similarity 0.5795 NPC317821
Remote Similarity 0.5794 NPC26679
Remote Similarity 0.5789 NPC157821
Remote Similarity 0.5787 NPC219963
Remote Similarity 0.5787 NPC147983
Remote Similarity 0.5787 NPC177996
Remote Similarity 0.5785 NPC314954
Remote Similarity 0.5782 NPC476518
Remote Similarity 0.5779 NPC309832
Remote Similarity 0.5776 NPC5145
Remote Similarity 0.5776 NPC123839
Remote Similarity 0.5775 NPC326529
Remote Similarity 0.5771 NPC276373
Remote Similarity 0.5769 NPC54744
Remote Similarity 0.5768 NPC132631
Remote Similarity 0.5768 NPC103687
Remote Similarity 0.5766 NPC324149
Remote Similarity 0.5764 NPC475070
Remote Similarity 0.5763 NPC238945
Remote Similarity 0.5758 NPC71238
Remote Similarity 0.5758 NPC476521
Remote Similarity 0.5755 NPC14651
Remote Similarity 0.5755 NPC141053
Remote Similarity 0.5755 NPC121658
Remote Similarity 0.575 NPC64216
Remote Similarity 0.5748 NPC324198
Remote Similarity 0.5748 NPC319100
Remote Similarity 0.5747 NPC314056
Remote Similarity 0.574 NPC198673
Remote Similarity 0.574 NPC106937
Remote Similarity 0.5738 NPC260434
Remote Similarity 0.5736 NPC476528
Remote Similarity 0.5736 NPC476433
Remote Similarity 0.5735 NPC326082
Remote Similarity 0.5734 NPC284678
Remote Similarity 0.5733 NPC208751
Remote Similarity 0.5732 NPC223223
Remote Similarity 0.5729 NPC189068
Remote Similarity 0.5728 NPC195140
Remote Similarity 0.5727 NPC78941
Remote Similarity 0.5727 NPC282458
Remote Similarity 0.5727 NPC254762
Remote Similarity 0.5726 NPC118940
Remote Similarity 0.5726 NPC35761
Remote Similarity 0.5721 NPC245816
Remote Similarity 0.5721 NPC476138
Remote Similarity 0.5714 NPC470266
Remote Similarity 0.5714 NPC136924
Remote Similarity 0.5714 NPC478011
Remote Similarity 0.5714 NPC243850
Remote Similarity 0.5714 NPC266551
Remote Similarity 0.5714 NPC478012
Remote Similarity 0.5708 NPC168911
Remote Similarity 0.5708 NPC20249
Remote Similarity 0.5707 NPC476522
Remote Similarity 0.5707 NPC474986
Remote Similarity 0.5707 NPC476013
Remote Similarity 0.5702 NPC282247
Remote Similarity 0.57 NPC42483
Remote Similarity 0.57 NPC476408
Remote Similarity 0.57 NPC219313
Remote Similarity 0.5697 NPC69843
Remote Similarity 0.5696 NPC472259
Remote Similarity 0.5694 NPC48192
Remote Similarity 0.5694 NPC224632
Remote Similarity 0.5693 NPC314176
Remote Similarity 0.569 NPC266249
Remote Similarity 0.569 NPC472099
Remote Similarity 0.5684 NPC54981
Remote Similarity 0.5682 NPC478013
Remote Similarity 0.568 NPC148889
Remote Similarity 0.5679 NPC304307
Remote Similarity 0.5679 NPC34580
Remote Similarity 0.5679 NPC118559
Remote Similarity 0.5679 NPC124920
Remote Similarity 0.5678 NPC21448
Remote Similarity 0.5678 NPC156461
Remote Similarity 0.5678 NPC107374
Remote Similarity 0.5677 NPC57279
Remote Similarity 0.5674 NPC189261
Remote Similarity 0.5668 NPC182222
Remote Similarity 0.5667 NPC60621

Drug Structure

External Identifiers

TTD  
DrugBank   DB09299
ChEMBL   CHEMBL2107825
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D10428
PubChem CID  
ChEBI   90926
CAS Number  379270-37-8

Drug Properties

Molecular Weight  476.19
ALogP  -1.7756
MLogP  2.45
XLogP  2.457
HDA  10
HBD  2
Rotatable Bonds  17
TPSA  153.29
RO5 Violation  1