Drug Information

Drug ID:  NPD4846
Drug Name:  Funapide
Molecular Formula:  C22H14F3NO5
Canonical SMILES:  O=C1N(Cc2ccc(o2)C(F)(F)F)c2c([C@@]31COc1c3cc3OCOc3c1)cccc2
Standard InCHI:  InChI=1S/C22H14F3NO5/c23-22(24,25)19-6-5-12(31-19)9-26-15-4-2-1-3-13(15)21(20(26)27)10-28-16-8-18-17(7-14(16)21)29-11-30-18/h1-8H,9-11H2/t21-/m0/s1
Standard InCHIKey:  NEBUOXBYNAHKFV-NRFANRHFSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4846

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 0.7876 NPC118154
Intermediate Similarity 0.7876 NPC157983
Intermediate Similarity 0.7788 NPC195120
Intermediate Similarity 0.7722 NPC304837
Intermediate Similarity 0.7722 NPC476258
Intermediate Similarity 0.7709 NPC87560
Intermediate Similarity 0.7682 NPC207971
Intermediate Similarity 0.7657 NPC113455
Intermediate Similarity 0.7647 NPC268077
Intermediate Similarity 0.758 NPC5374
Intermediate Similarity 0.7577 NPC55470
Intermediate Similarity 0.7562 NPC120239
Intermediate Similarity 0.7553 NPC476220
Intermediate Similarity 0.7553 NPC160113
Intermediate Similarity 0.7534 NPC71124
Intermediate Similarity 0.7533 NPC268223
Intermediate Similarity 0.7521 NPC154922
Intermediate Similarity 0.7512 NPC254957
Intermediate Similarity 0.7477 NPC328700
Intermediate Similarity 0.7477 NPC202771
Intermediate Similarity 0.7477 NPC119818
Intermediate Similarity 0.7477 NPC2173
Intermediate Similarity 0.7457 NPC99724
Intermediate Similarity 0.7425 NPC148124
Intermediate Similarity 0.7403 NPC134702
Intermediate Similarity 0.7395 NPC476429
Intermediate Similarity 0.739 NPC120513
Intermediate Similarity 0.7388 NPC1608
Intermediate Similarity 0.7387 NPC314100
Intermediate Similarity 0.7387 NPC72788
Intermediate Similarity 0.7387 NPC226652
Intermediate Similarity 0.7387 NPC120671
Intermediate Similarity 0.7348 NPC148391
Intermediate Similarity 0.7331 NPC26928
Intermediate Similarity 0.7308 NPC118189
Intermediate Similarity 0.73 NPC248903
Intermediate Similarity 0.7297 NPC14622
Intermediate Similarity 0.7297 NPC124302
Intermediate Similarity 0.7297 NPC70290
Intermediate Similarity 0.7297 NPC215098
Intermediate Similarity 0.7297 NPC46744
Intermediate Similarity 0.7297 NPC73020
Intermediate Similarity 0.7269 NPC308943
Intermediate Similarity 0.7257 NPC476436
Intermediate Similarity 0.7234 NPC76478
Intermediate Similarity 0.7229 NPC114468
Intermediate Similarity 0.7227 NPC63152
Intermediate Similarity 0.7227 NPC13249
Intermediate Similarity 0.7217 NPC220241
Intermediate Similarity 0.7217 NPC295479
Intermediate Similarity 0.7203 NPC251071
Intermediate Similarity 0.7198 NPC2905
Intermediate Similarity 0.7179 NPC182853
Intermediate Similarity 0.7156 NPC83511
Intermediate Similarity 0.7149 NPC173250
Intermediate Similarity 0.7143 NPC168922
Intermediate Similarity 0.7126 NPC208364
Intermediate Similarity 0.712 NPC203373
Intermediate Similarity 0.7112 NPC116178
Intermediate Similarity 0.7089 NPC7560
Intermediate Similarity 0.7087 NPC100573
Intermediate Similarity 0.7087 NPC207873
Intermediate Similarity 0.7083 NPC5167
Intermediate Similarity 0.7082 NPC321166
Intermediate Similarity 0.7082 NPC217903
Intermediate Similarity 0.7061 NPC41216
Intermediate Similarity 0.7059 NPC141440
Intermediate Similarity 0.7054 NPC315914
Intermediate Similarity 0.7045 NPC119134
Intermediate Similarity 0.7043 NPC198160
Intermediate Similarity 0.704 NPC477396
Intermediate Similarity 0.7037 NPC308267
Intermediate Similarity 0.7027 NPC1820
Intermediate Similarity 0.7018 NPC475747
Intermediate Similarity 0.7018 NPC286135
Intermediate Similarity 0.7005 NPC85613
Intermediate Similarity 0.7 NPC80472
Intermediate Similarity 0.7 NPC116007
Intermediate Similarity 0.7 NPC231924
Remote Similarity 0.6982 NPC208890
Remote Similarity 0.6978 NPC477258
Remote Similarity 0.6978 NPC470646
Remote Similarity 0.6971 NPC285254
Remote Similarity 0.697 NPC222561
Remote Similarity 0.6966 NPC10732
Remote Similarity 0.6962 NPC470042
Remote Similarity 0.696 NPC477393
Remote Similarity 0.696 NPC124313
Remote Similarity 0.6949 NPC234772
Remote Similarity 0.6947 NPC101312
Remote Similarity 0.6947 NPC475713
Remote Similarity 0.6947 NPC474432
Remote Similarity 0.6944 NPC67978
Remote Similarity 0.6944 NPC303581
Remote Similarity 0.6937 NPC169387
Remote Similarity 0.6937 NPC477259
Remote Similarity 0.6936 NPC30749
Remote Similarity 0.693 NPC187923
Remote Similarity 0.6916 NPC234933
Remote Similarity 0.6916 NPC112937
Remote Similarity 0.6916 NPC23080
Remote Similarity 0.6916 NPC193906
Remote Similarity 0.6914 NPC318068
Remote Similarity 0.6913 NPC235698
Remote Similarity 0.6911 NPC209981
Remote Similarity 0.6911 NPC253675
Remote Similarity 0.6904 NPC476069
Remote Similarity 0.6894 NPC470482
Remote Similarity 0.6894 NPC470481
Remote Similarity 0.6892 NPC18306
Remote Similarity 0.6889 NPC471825
Remote Similarity 0.6883 NPC169605
Remote Similarity 0.6881 NPC287152
Remote Similarity 0.688 NPC84164
Remote Similarity 0.688 NPC207283
Remote Similarity 0.6875 NPC329830
Remote Similarity 0.6872 NPC5674
Remote Similarity 0.687 NPC316292
Remote Similarity 0.6867 NPC90185
Remote Similarity 0.6861 NPC471650
Remote Similarity 0.686 NPC129897
Remote Similarity 0.686 NPC122886
Remote Similarity 0.6857 NPC217176
Remote Similarity 0.6856 NPC474427
Remote Similarity 0.6852 NPC86469
Remote Similarity 0.6851 NPC82541
Remote Similarity 0.6849 NPC195636
Remote Similarity 0.6849 NPC475964
Remote Similarity 0.6846 NPC230683
Remote Similarity 0.6844 NPC470847
Remote Similarity 0.6844 NPC226708
Remote Similarity 0.6842 NPC34770
Remote Similarity 0.6833 NPC318525
Remote Similarity 0.6833 NPC10653
Remote Similarity 0.683 NPC45389
Remote Similarity 0.6824 NPC183537
Remote Similarity 0.6824 NPC258128
Remote Similarity 0.6824 NPC212123
Remote Similarity 0.6822 NPC305542
Remote Similarity 0.682 NPC77777
Remote Similarity 0.6815 NPC291173
Remote Similarity 0.6814 NPC302001
Remote Similarity 0.6807 NPC38964
Remote Similarity 0.6806 NPC110257
Remote Similarity 0.6805 NPC46259
Remote Similarity 0.6802 NPC185031
Remote Similarity 0.6787 NPC27887
Remote Similarity 0.6787 NPC66804
Remote Similarity 0.6787 NPC236327
Remote Similarity 0.6787 NPC290304
Remote Similarity 0.6773 NPC283810
Remote Similarity 0.677 NPC114039
Remote Similarity 0.677 NPC206109
Remote Similarity 0.6769 NPC83019
Remote Similarity 0.6765 NPC290227
Remote Similarity 0.6765 NPC298449
Remote Similarity 0.6751 NPC159815
Remote Similarity 0.675 NPC82056
Remote Similarity 0.6746 NPC166712
Remote Similarity 0.6742 NPC121400
Remote Similarity 0.6742 NPC72455
Remote Similarity 0.674 NPC94499
Remote Similarity 0.6739 NPC207239
Remote Similarity 0.6738 NPC38961
Remote Similarity 0.6736 NPC240684
Remote Similarity 0.6735 NPC473458
Remote Similarity 0.6726 NPC102760
Remote Similarity 0.6725 NPC204580
Remote Similarity 0.6725 NPC24228
Remote Similarity 0.6724 NPC15987
Remote Similarity 0.672 NPC182907
Remote Similarity 0.672 NPC189903
Remote Similarity 0.6712 NPC167479
Remote Similarity 0.6709 NPC186569
Remote Similarity 0.6709 NPC61731
Remote Similarity 0.6708 NPC313327
Remote Similarity 0.6708 NPC470846
Remote Similarity 0.6705 NPC191489
Remote Similarity 0.6696 NPC473716
Remote Similarity 0.6696 NPC100863
Remote Similarity 0.6696 NPC475597
Remote Similarity 0.6695 NPC475133
Remote Similarity 0.6695 NPC168250
Remote Similarity 0.6693 NPC77878
Remote Similarity 0.6693 NPC166722
Remote Similarity 0.6682 NPC478199
Remote Similarity 0.6682 NPC211309
Remote Similarity 0.6682 NPC41853
Remote Similarity 0.6682 NPC329992
Remote Similarity 0.6681 NPC125924
Remote Similarity 0.6681 NPC33256
Remote Similarity 0.6681 NPC162653
Remote Similarity 0.668 NPC475442
Remote Similarity 0.668 NPC475565
Remote Similarity 0.668 NPC469722
Remote Similarity 0.668 NPC108342
Remote Similarity 0.668 NPC475349
Remote Similarity 0.668 NPC475292
Remote Similarity 0.6667 NPC88923
Remote Similarity 0.6667 NPC244371

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  429.08
ALogP  -0.4942
MLogP  2.89
XLogP  4.393
HDA  2
HBD  0
Rotatable Bonds  6
TPSA  61.14
RO5 Violation  0