Drug Information

Drug ID:  NPD3819
Drug Name:  Tonabersat
Molecular Formula:  C20H19ClFNO4
Canonical SMILES:  OC(=N[C@H]1c2cc(ccc2OC([C@H]1O)(C)C)C(=O)C)c1ccc(c(c1)Cl)F
Standard InCHI:  InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18-/m0/s1
Standard InCHIKey:  XLIIRNOPGJTBJD-ROUUACIJSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3819

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 NPC264938
Intermediate Similarity 0.7277 NPC134413
Intermediate Similarity 0.7277 NPC263507
Intermediate Similarity 0.7277 NPC45112
Intermediate Similarity 0.7277 NPC271958
Intermediate Similarity 0.7273 NPC184053
Intermediate Similarity 0.7273 NPC269383
Intermediate Similarity 0.7273 NPC151030
Intermediate Similarity 0.7253 NPC244577
Intermediate Similarity 0.7253 NPC471676
Intermediate Similarity 0.7253 NPC263384
Intermediate Similarity 0.7253 NPC472422
Intermediate Similarity 0.7253 NPC472420
Intermediate Similarity 0.7184 NPC471316
Intermediate Similarity 0.7174 NPC7989
Intermediate Similarity 0.7174 NPC472583
Intermediate Similarity 0.7174 NPC223701
Intermediate Similarity 0.7167 NPC153644
Intermediate Similarity 0.7158 NPC471677
Intermediate Similarity 0.715 NPC327005
Intermediate Similarity 0.7135 NPC477958
Intermediate Similarity 0.7127 NPC14875
Intermediate Similarity 0.712 NPC243171
Intermediate Similarity 0.712 NPC473996
Intermediate Similarity 0.712 NPC35567
Intermediate Similarity 0.712 NPC171651
Intermediate Similarity 0.712 NPC475790
Intermediate Similarity 0.7113 NPC86678
Intermediate Similarity 0.7105 NPC49315
Intermediate Similarity 0.7104 NPC58661
Intermediate Similarity 0.7081 NPC469405
Intermediate Similarity 0.7081 NPC293286
Intermediate Similarity 0.7068 NPC227778
Intermediate Similarity 0.7065 NPC474744
Intermediate Similarity 0.7065 NPC472636
Intermediate Similarity 0.7065 NPC254412
Intermediate Similarity 0.7065 NPC262039
Intermediate Similarity 0.7065 NPC474772
Intermediate Similarity 0.7065 NPC472423
Intermediate Similarity 0.7065 NPC474021
Intermediate Similarity 0.7065 NPC262038
Intermediate Similarity 0.7065 NPC474023
Intermediate Similarity 0.7065 NPC278476
Intermediate Similarity 0.7065 NPC472580
Intermediate Similarity 0.7065 NPC319910
Intermediate Similarity 0.7049 NPC89442
Intermediate Similarity 0.7049 NPC472628
Intermediate Similarity 0.7043 NPC207809
Intermediate Similarity 0.7043 NPC304207
Intermediate Similarity 0.7043 NPC259710
Intermediate Similarity 0.7043 NPC477530
Intermediate Similarity 0.7043 NPC470681
Intermediate Similarity 0.7043 NPC217706
Intermediate Similarity 0.7043 NPC48579
Intermediate Similarity 0.7033 NPC472627
Intermediate Similarity 0.7027 NPC161881
Intermediate Similarity 0.7027 NPC285623
Intermediate Similarity 0.7027 NPC10807
Intermediate Similarity 0.7027 NPC138288
Intermediate Similarity 0.7027 NPC56232
Intermediate Similarity 0.7027 NPC31627
Intermediate Similarity 0.7027 NPC216035
Intermediate Similarity 0.7027 NPC244583
Intermediate Similarity 0.7027 NPC477957
Intermediate Similarity 0.7027 NPC476238
Intermediate Similarity 0.7027 NPC217149
Intermediate Similarity 0.7027 NPC150123
Intermediate Similarity 0.7027 NPC327269
Intermediate Similarity 0.7017 NPC87486
Intermediate Similarity 0.7017 NPC474044
Intermediate Similarity 0.7017 NPC124780
Intermediate Similarity 0.7016 NPC68850
Intermediate Similarity 0.7011 NPC472421
Intermediate Similarity 0.7011 NPC105136
Intermediate Similarity 0.7005 NPC215917
Intermediate Similarity 0.7005 NPC20530
Intermediate Similarity 0.7005 NPC10754
Intermediate Similarity 0.7005 NPC78492
Intermediate Similarity 0.7005 NPC208152
Intermediate Similarity 0.7 NPC313414
Remote Similarity 0.6995 NPC478189
Remote Similarity 0.6989 NPC248793
Remote Similarity 0.6989 NPC180301
Remote Similarity 0.6984 NPC471976
Remote Similarity 0.6978 NPC472629
Remote Similarity 0.6978 NPC474302
Remote Similarity 0.6978 NPC316769
Remote Similarity 0.6973 NPC477897
Remote Similarity 0.6973 NPC328740
Remote Similarity 0.6973 NPC209846
Remote Similarity 0.6973 NPC471675
Remote Similarity 0.6973 NPC289774
Remote Similarity 0.6973 NPC56635
Remote Similarity 0.6961 NPC290404
Remote Similarity 0.6957 NPC104172
Remote Similarity 0.6957 NPC88886
Remote Similarity 0.6952 NPC304745
Remote Similarity 0.6952 NPC111341
Remote Similarity 0.6947 NPC3629
Remote Similarity 0.694 NPC51070
Remote Similarity 0.694 NPC222298
Remote Similarity 0.694 NPC85773
Remote Similarity 0.694 NPC470670
Remote Similarity 0.694 NPC47388
Remote Similarity 0.694 NPC91902
Remote Similarity 0.694 NPC473133
Remote Similarity 0.6935 NPC256141
Remote Similarity 0.6935 NPC210597
Remote Similarity 0.6923 NPC470890
Remote Similarity 0.6923 NPC209040
Remote Similarity 0.6919 NPC177308
Remote Similarity 0.6919 NPC61258
Remote Similarity 0.6919 NPC124478
Remote Similarity 0.6911 NPC474033
Remote Similarity 0.6911 NPC474034
Remote Similarity 0.6906 NPC147145
Remote Similarity 0.6902 NPC10097
Remote Similarity 0.6898 NPC326592
Remote Similarity 0.6898 NPC209760
Remote Similarity 0.6898 NPC109594
Remote Similarity 0.6898 NPC244250
Remote Similarity 0.6898 NPC112701
Remote Similarity 0.6898 NPC236756
Remote Similarity 0.6898 NPC311579
Remote Similarity 0.6898 NPC88983
Remote Similarity 0.6898 NPC268193
Remote Similarity 0.6898 NPC20907
Remote Similarity 0.6898 NPC100134
Remote Similarity 0.6895 NPC475784
Remote Similarity 0.689 NPC257266
Remote Similarity 0.6885 NPC470019
Remote Similarity 0.6882 NPC212699
Remote Similarity 0.6882 NPC207675
Remote Similarity 0.6882 NPC471229
Remote Similarity 0.6879 NPC939
Remote Similarity 0.6878 NPC23817
Remote Similarity 0.6878 NPC291508
Remote Similarity 0.6878 NPC474055
Remote Similarity 0.6878 NPC27337
Remote Similarity 0.6878 NPC316461
Remote Similarity 0.6878 NPC472598
Remote Similarity 0.6875 NPC124038
Remote Similarity 0.6868 NPC91560
Remote Similarity 0.6868 NPC106985
Remote Similarity 0.6868 NPC132771
Remote Similarity 0.6868 NPC75049
Remote Similarity 0.6868 NPC221432
Remote Similarity 0.6868 NPC149026
Remote Similarity 0.6868 NPC150408
Remote Similarity 0.6868 NPC175504
Remote Similarity 0.6868 NPC169591
Remote Similarity 0.6868 NPC257097
Remote Similarity 0.6868 NPC310130
Remote Similarity 0.6868 NPC143896
Remote Similarity 0.6868 NPC164980
Remote Similarity 0.6868 NPC316816
Remote Similarity 0.6868 NPC18585
Remote Similarity 0.6868 NPC68104
Remote Similarity 0.6868 NPC478086
Remote Similarity 0.6868 NPC166138
Remote Similarity 0.6868 NPC214166
Remote Similarity 0.6868 NPC39329
Remote Similarity 0.6865 NPC139966
Remote Similarity 0.6865 NPC5173
Remote Similarity 0.6865 NPC307052
Remote Similarity 0.6862 NPC321779
Remote Similarity 0.6862 NPC471116
Remote Similarity 0.6862 NPC476169
Remote Similarity 0.6859 NPC74854
Remote Similarity 0.6859 NPC474038
Remote Similarity 0.6859 NPC472634
Remote Similarity 0.6859 NPC472632
Remote Similarity 0.6859 NPC45124
Remote Similarity 0.6859 NPC30655
Remote Similarity 0.6857 NPC257728
Remote Similarity 0.6856 NPC129578
Remote Similarity 0.6848 NPC110303
Remote Similarity 0.6848 NPC3779
Remote Similarity 0.6848 NPC40086
Remote Similarity 0.6848 NPC476182
Remote Similarity 0.6848 NPC122828
Remote Similarity 0.6848 NPC473077
Remote Similarity 0.6848 NPC211466
Remote Similarity 0.6848 NPC176869
Remote Similarity 0.6848 NPC296998
Remote Similarity 0.6848 NPC23728
Remote Similarity 0.6848 NPC44721
Remote Similarity 0.6848 NPC472918
Remote Similarity 0.6842 NPC71205
Remote Similarity 0.6842 NPC22192
Remote Similarity 0.6842 NPC473990
Remote Similarity 0.6831 NPC131579
Remote Similarity 0.6831 NPC131568
Remote Similarity 0.6831 NPC473013
Remote Similarity 0.6831 NPC197252
Remote Similarity 0.6831 NPC224714
Remote Similarity 0.6831 NPC473015
Remote Similarity 0.6831 NPC236766
Remote Similarity 0.6828 NPC472633
Remote Similarity 0.6828 NPC180351

Drug Structure

External Identifiers

TTD   DIB003284
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  391.10
ALogP  0.6553
MLogP  2.89
XLogP  3.727
HDA  4
HBD  2
Rotatable Bonds  10
TPSA  79.12
RO5 Violation  0