Drug Information

Drug ID:  NPD3244
Drug Name:  tecovirimat
Molecular Formula:  C19H15F3N2O3
Canonical SMILES:  O=C(c1ccc(cc1)C(F)(F)F)NN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2[C@H]1C2
Standard InCHI:  InChI=1S/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)/t10-,11+,12+,13-,14-,15+
Standard InCHIKey:  CSKDFZIMJXRJGH-VWLPUNTISA-N
Max Developmental Stage:  Pre-registration
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3244

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 0.736 NPC55529
Remote Similarity 0.6853 NPC473962
Remote Similarity 0.6786 NPC79698
Remote Similarity 0.6783 NPC126458
Remote Similarity 0.6613 NPC260233
Remote Similarity 0.6587 NPC75724
Remote Similarity 0.6532 NPC238219
Remote Similarity 0.648 NPC256452
Remote Similarity 0.6457 NPC134882
Remote Similarity 0.6457 NPC49994
Remote Similarity 0.6452 NPC188844
Remote Similarity 0.6452 NPC1682
Remote Similarity 0.6452 NPC153885
Remote Similarity 0.6452 NPC155232
Remote Similarity 0.6423 NPC173413
Remote Similarity 0.6393 NPC157778
Remote Similarity 0.6378 NPC239185
Remote Similarity 0.6378 NPC265220
Remote Similarity 0.6371 NPC133461
Remote Similarity 0.6371 NPC284475
Remote Similarity 0.637 NPC179224
Remote Similarity 0.6364 NPC192533
Remote Similarity 0.6357 NPC109514
Remote Similarity 0.6357 NPC476993
Remote Similarity 0.6323 NPC313850
Remote Similarity 0.6311 NPC43945
Remote Similarity 0.6294 NPC254698
Remote Similarity 0.629 NPC19256
Remote Similarity 0.627 NPC289883
Remote Similarity 0.619 NPC59677
Remote Similarity 0.6172 NPC219573
Remote Similarity 0.6172 NPC185208
Remote Similarity 0.6165 NPC167336
Remote Similarity 0.6131 NPC181390
Remote Similarity 0.6129 NPC267262
Remote Similarity 0.6116 NPC215008
Remote Similarity 0.6107 NPC472879
Remote Similarity 0.6098 NPC307
Remote Similarity 0.6098 NPC160339
Remote Similarity 0.6094 NPC472880
Remote Similarity 0.6081 NPC313722
Remote Similarity 0.6081 NPC209389
Remote Similarity 0.608 NPC418308
Remote Similarity 0.6071 NPC473573
Remote Similarity 0.6063 NPC323420
Remote Similarity 0.6054 NPC119326
Remote Similarity 0.6048 NPC69057
Remote Similarity 0.6032 NPC277277
Remote Similarity 0.6029 NPC470252
Remote Similarity 0.6016 NPC246757
Remote Similarity 0.6016 NPC291070
Remote Similarity 0.6016 NPC252067
Remote Similarity 0.6016 NPC71140
Remote Similarity 0.6015 NPC247976
Remote Similarity 0.6 NPC473498
Remote Similarity 0.6 NPC153308
Remote Similarity 0.6 NPC246904
Remote Similarity 0.5984 NPC103346
Remote Similarity 0.5972 NPC27833
Remote Similarity 0.5971 NPC470253
Remote Similarity 0.597 NPC329282
Remote Similarity 0.595 NPC145053
Remote Similarity 0.5926 NPC473418
Remote Similarity 0.5897 NPC130251
Remote Similarity 0.5896 NPC475939
Remote Similarity 0.5896 NPC472691
Remote Similarity 0.5896 NPC474866
Remote Similarity 0.5896 NPC471829
Remote Similarity 0.589 NPC268534
Remote Similarity 0.5882 NPC100767
Remote Similarity 0.5882 NPC472699
Remote Similarity 0.5882 NPC472700
Remote Similarity 0.5868 NPC190567
Remote Similarity 0.5862 NPC179605
Remote Similarity 0.5862 NPC279385
Remote Similarity 0.586 NPC471164
Remote Similarity 0.586 NPC301760
Remote Similarity 0.5855 NPC40364
Remote Similarity 0.5854 NPC197581
Remote Similarity 0.5854 NPC273758
Remote Similarity 0.584 NPC164526
Remote Similarity 0.5839 NPC472701
Remote Similarity 0.5839 NPC172170
Remote Similarity 0.5839 NPC472683
Remote Similarity 0.5839 NPC472695
Remote Similarity 0.5839 NPC472696
Remote Similarity 0.5839 NPC322433
Remote Similarity 0.5827 NPC325709
Remote Similarity 0.5827 NPC113307
Remote Similarity 0.5822 NPC103292
Remote Similarity 0.582 NPC273033
Remote Similarity 0.582 NPC12936
Remote Similarity 0.5816 NPC326664
Remote Similarity 0.5809 NPC172483
Remote Similarity 0.5809 NPC474910
Remote Similarity 0.5805 NPC475427
Remote Similarity 0.5796 NPC315051
Remote Similarity 0.5796 NPC207554
Remote Similarity 0.5794 NPC17497
Remote Similarity 0.5794 NPC305602
Remote Similarity 0.5793 NPC226143
Remote Similarity 0.5786 NPC292834
Remote Similarity 0.5785 NPC300205
Remote Similarity 0.5781 NPC58872
Remote Similarity 0.5779 NPC316104
Remote Similarity 0.5779 NPC162417
Remote Similarity 0.5778 NPC274443
Remote Similarity 0.5776 NPC246412
Remote Similarity 0.5769 NPC474974
Remote Similarity 0.5766 NPC45033
Remote Similarity 0.5765 NPC71132
Remote Similarity 0.5752 NPC207428
Remote Similarity 0.575 NPC245966
Remote Similarity 0.5746 NPC473325
Remote Similarity 0.5745 NPC143768
Remote Similarity 0.5738 NPC164086
Remote Similarity 0.5738 NPC17408
Remote Similarity 0.5738 NPC285716
Remote Similarity 0.5738 NPC71664
Remote Similarity 0.5726 NPC39600
Remote Similarity 0.5724 NPC472245
Remote Similarity 0.5724 NPC187231
Remote Similarity 0.5714 NPC265513
Remote Similarity 0.5714 NPC257490
Remote Similarity 0.5704 NPC222390
Remote Similarity 0.5704 NPC244427
Remote Similarity 0.5703 NPC298115
Remote Similarity 0.5702 NPC285470
Remote Similarity 0.5702 NPC2785
Remote Similarity 0.5702 NPC36342
Remote Similarity 0.5694 NPC469843
Remote Similarity 0.5693 NPC143516
Remote Similarity 0.5691 NPC100039
Remote Similarity 0.5687 NPC469537
Remote Similarity 0.5685 NPC177684
Remote Similarity 0.5685 NPC291962
Remote Similarity 0.5683 NPC192577
Remote Similarity 0.568 NPC73644
Remote Similarity 0.5676 NPC39818
Remote Similarity 0.5674 NPC186128
Remote Similarity 0.5674 NPC218855
Remote Similarity 0.5674 NPC280789
Remote Similarity 0.5664 NPC472164
Remote Similarity 0.5663 NPC295021
Remote Similarity 0.5659 NPC303967
Remote Similarity 0.5659 NPC110420
Remote Similarity 0.5659 NPC67585
Remote Similarity 0.5655 NPC61651
Remote Similarity 0.5652 NPC474804
Remote Similarity 0.5652 NPC474973
Remote Similarity 0.5652 NPC130898
Remote Similarity 0.5646 NPC232958
Remote Similarity 0.5646 NPC161956
Remote Similarity 0.5646 NPC258531
Remote Similarity 0.5646 NPC112373
Remote Similarity 0.5634 NPC93287
Remote Similarity 0.5634 NPC471481
Remote Similarity 0.5633 NPC469560
Remote Similarity 0.5633 NPC83214
Remote Similarity 0.562 NPC275467
Remote Similarity 0.562 NPC38262
Remote Similarity 0.5616 NPC318173
Remote Similarity 0.5615 NPC125226
Remote Similarity 0.5615 NPC475059
Remote Similarity 0.5615 NPC475023
Remote Similarity 0.561 NPC95868
Remote Similarity 0.5605 NPC471123
Remote Similarity 0.5603 NPC137315
Remote Similarity 0.5603 NPC474057
Remote Similarity 0.56 NPC177261

Drug Structure

External Identifiers

TTD   DIB006267
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  376.10
ALogP  -0.735
MLogP  2.67
XLogP  4.53
HDA  5
HBD  1
Rotatable Bonds  7
TPSA  66.48
RO5 Violation  0