Drug Information

Drug ID:  NPD2904
Drug Name:  BRL-55834
Molecular Formula:  C18H20F5NO3
Canonical SMILES:  O=C1CCCCN1[C@@H]1c2cc(ccc2OC([C@H]1O)(C)C)C(C(F)(F)F)(F)F
Standard InCHI:  InChI=1S/C18H20F5NO3/c1-16(2)15(26)14(24-8-4-3-5-13(24)25)11-9-10(6-7-12(11)27-16)17(19,20)18(21,22)23/h6-7,9,14-15,26H,3-5,8H2,1-2H3/t14-,15+/m1/s1
Standard InCHIKey:  ZSUFQZNGDIXQAD-CABCVRRESA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2904

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 0.8133 NPC469479
Intermediate Similarity 0.7929 NPC469505
Intermediate Similarity 0.7778 NPC283079
Intermediate Similarity 0.7321 NPC477565
Intermediate Similarity 0.7321 NPC103379
Intermediate Similarity 0.7305 NPC476151
Intermediate Similarity 0.7256 NPC204546
Intermediate Similarity 0.7244 NPC136112
Intermediate Similarity 0.7244 NPC141739
Intermediate Similarity 0.7244 NPC320242
Intermediate Similarity 0.7239 NPC231572
Intermediate Similarity 0.7216 NPC169743
Intermediate Similarity 0.7209 NPC193949
Intermediate Similarity 0.7209 NPC469817
Intermediate Similarity 0.7209 NPC5238
Intermediate Similarity 0.7209 NPC127674
Intermediate Similarity 0.7209 NPC276588
Intermediate Similarity 0.7209 NPC54379
Intermediate Similarity 0.7209 NPC204828
Intermediate Similarity 0.7209 NPC39701
Intermediate Similarity 0.7209 NPC295691
Intermediate Similarity 0.7209 NPC189266
Intermediate Similarity 0.7209 NPC172765
Intermediate Similarity 0.7209 NPC249797
Intermediate Similarity 0.7209 NPC207757
Intermediate Similarity 0.7209 NPC184026
Intermediate Similarity 0.7209 NPC278799
Intermediate Similarity 0.7209 NPC2413
Intermediate Similarity 0.7209 NPC110416
Intermediate Similarity 0.7198 NPC220961
Intermediate Similarity 0.7198 NPC32154
Intermediate Similarity 0.7195 NPC251439
Intermediate Similarity 0.7184 NPC59028
Intermediate Similarity 0.7184 NPC92191
Intermediate Similarity 0.7182 NPC222524
Intermediate Similarity 0.7182 NPC241704
Intermediate Similarity 0.7176 NPC274026
Intermediate Similarity 0.7168 NPC147091
Intermediate Similarity 0.7167 NPC2314
Intermediate Similarity 0.7159 NPC233650
Intermediate Similarity 0.7143 NPC266425
Intermediate Similarity 0.7135 NPC210140
Intermediate Similarity 0.712 NPC267414
Intermediate Similarity 0.712 NPC315542
Intermediate Similarity 0.7119 NPC134858
Intermediate Similarity 0.7101 NPC321505
Intermediate Similarity 0.7101 NPC106295
Intermediate Similarity 0.7101 NPC476144
Intermediate Similarity 0.7101 NPC191376
Intermediate Similarity 0.7101 NPC179825
Intermediate Similarity 0.7101 NPC51957
Intermediate Similarity 0.7101 NPC210437
Intermediate Similarity 0.7101 NPC16107
Intermediate Similarity 0.7093 NPC471073
Intermediate Similarity 0.7093 NPC82285
Intermediate Similarity 0.7093 NPC133011
Intermediate Similarity 0.7093 NPC270811
Intermediate Similarity 0.7089 NPC218323
Intermediate Similarity 0.7083 NPC185838
Intermediate Similarity 0.7083 NPC189908
Intermediate Similarity 0.7081 NPC97870
Intermediate Similarity 0.7081 NPC307123
Intermediate Similarity 0.7081 NPC247018
Intermediate Similarity 0.7078 NPC321133
Intermediate Similarity 0.7073 NPC231163
Intermediate Similarity 0.7073 NPC318591
Intermediate Similarity 0.7059 NPC24233
Intermediate Similarity 0.7059 NPC147390
Intermediate Similarity 0.7059 NPC283207
Intermediate Similarity 0.7059 NPC7467
Intermediate Similarity 0.7059 NPC428
Intermediate Similarity 0.7059 NPC246587
Intermediate Similarity 0.7059 NPC476571
Intermediate Similarity 0.7059 NPC135538
Intermediate Similarity 0.7052 NPC477564
Intermediate Similarity 0.7052 NPC2295
Intermediate Similarity 0.7049 NPC327005
Intermediate Similarity 0.7045 NPC27410
Intermediate Similarity 0.7045 NPC249274
Intermediate Similarity 0.7045 NPC166014
Intermediate Similarity 0.7045 NPC205167
Intermediate Similarity 0.7044 NPC473993
Intermediate Similarity 0.7039 NPC150879
Intermediate Similarity 0.7033 NPC49353
Intermediate Similarity 0.7022 NPC186617
Intermediate Similarity 0.7017 NPC129578
Intermediate Similarity 0.7016 NPC24228
Intermediate Similarity 0.7011 NPC474745
Intermediate Similarity 0.7006 NPC254700
Intermediate Similarity 0.7 NPC241055
Intermediate Similarity 0.7 NPC324081
Intermediate Similarity 0.7 NPC204908
Intermediate Similarity 0.7 NPC223873
Intermediate Similarity 0.7 NPC470324
Intermediate Similarity 0.7 NPC83198
Intermediate Similarity 0.7 NPC144863
Remote Similarity 0.6995 NPC474470
Remote Similarity 0.6994 NPC26601
Remote Similarity 0.6989 NPC276120
Remote Similarity 0.6989 NPC262725
Remote Similarity 0.6988 NPC314682
Remote Similarity 0.6983 NPC471568
Remote Similarity 0.6983 NPC124657
Remote Similarity 0.6983 NPC196091
Remote Similarity 0.6983 NPC473693
Remote Similarity 0.6982 NPC130926
Remote Similarity 0.6982 NPC9373
Remote Similarity 0.6978 NPC232386
Remote Similarity 0.6978 NPC152680
Remote Similarity 0.6978 NPC190783
Remote Similarity 0.6977 NPC97221
Remote Similarity 0.6977 NPC88249
Remote Similarity 0.6977 NPC151895
Remote Similarity 0.6977 NPC220858
Remote Similarity 0.6977 NPC192768
Remote Similarity 0.6975 NPC470392
Remote Similarity 0.6971 NPC133817
Remote Similarity 0.6971 NPC476443
Remote Similarity 0.6968 NPC237579
Remote Similarity 0.6966 NPC1229
Remote Similarity 0.6963 NPC477258
Remote Similarity 0.6961 NPC164608
Remote Similarity 0.6957 NPC474325
Remote Similarity 0.6949 NPC135006
Remote Similarity 0.6949 NPC18402
Remote Similarity 0.6946 NPC82056
Remote Similarity 0.6946 NPC188163
Remote Similarity 0.6946 NPC213206
Remote Similarity 0.6946 NPC328750
Remote Similarity 0.6946 NPC474915
Remote Similarity 0.6944 NPC12053
Remote Similarity 0.6944 NPC81218
Remote Similarity 0.6944 NPC474931
Remote Similarity 0.6944 NPC145832
Remote Similarity 0.6944 NPC158376
Remote Similarity 0.6944 NPC117188
Remote Similarity 0.6944 NPC205421
Remote Similarity 0.6944 NPC306555
Remote Similarity 0.694 NPC304675
Remote Similarity 0.6937 NPC17374
Remote Similarity 0.6936 NPC81733
Remote Similarity 0.6936 NPC326316
Remote Similarity 0.6935 NPC248642
Remote Similarity 0.6932 NPC129603
Remote Similarity 0.6932 NPC65490
Remote Similarity 0.6932 NPC148014
Remote Similarity 0.6932 NPC78359
Remote Similarity 0.6932 NPC315707
Remote Similarity 0.6932 NPC40389
Remote Similarity 0.6931 NPC473407
Remote Similarity 0.6931 NPC38964
Remote Similarity 0.6931 NPC473378
Remote Similarity 0.6927 NPC238530
Remote Similarity 0.6927 NPC276944
Remote Similarity 0.6927 NPC232514
Remote Similarity 0.6927 NPC66909
Remote Similarity 0.6927 NPC231198
Remote Similarity 0.6923 NPC477640
Remote Similarity 0.6923 NPC476331
Remote Similarity 0.6923 NPC225597
Remote Similarity 0.6923 NPC311357
Remote Similarity 0.6923 NPC470739
Remote Similarity 0.6919 NPC126284
Remote Similarity 0.6919 NPC92541
Remote Similarity 0.6915 NPC477259
Remote Similarity 0.6915 NPC169387
Remote Similarity 0.6915 NPC230098
Remote Similarity 0.691 NPC80759
Remote Similarity 0.691 NPC60186
Remote Similarity 0.691 NPC79402
Remote Similarity 0.6909 NPC307682
Remote Similarity 0.6906 NPC290759
Remote Similarity 0.6906 NPC266176
Remote Similarity 0.6906 NPC82533
Remote Similarity 0.6906 NPC158148
Remote Similarity 0.6902 NPC32064
Remote Similarity 0.6902 NPC237044
Remote Similarity 0.6901 NPC95075
Remote Similarity 0.6901 NPC253883
Remote Similarity 0.6901 NPC90844
Remote Similarity 0.6899 NPC328267
Remote Similarity 0.6899 NPC307020
Remote Similarity 0.6898 NPC156576
Remote Similarity 0.6898 NPC475981
Remote Similarity 0.6898 NPC474746
Remote Similarity 0.6895 NPC475754
Remote Similarity 0.6893 NPC221864
Remote Similarity 0.6893 NPC118804
Remote Similarity 0.6889 NPC42549
Remote Similarity 0.6889 NPC240841
Remote Similarity 0.6889 NPC317272
Remote Similarity 0.6889 NPC13916
Remote Similarity 0.6889 NPC195392
Remote Similarity 0.6889 NPC264850
Remote Similarity 0.6889 NPC256012
Remote Similarity 0.6889 NPC268503
Remote Similarity 0.6889 NPC250846
Remote Similarity 0.6884 NPC153365
Remote Similarity 0.6878 NPC208890
Remote Similarity 0.6878 NPC22115

Drug Structure

External Identifiers

TTD   DIB012575
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  393.14
ALogP  0.3042
MLogP  2.45
XLogP  4.046
HDA  3
HBD  1
Rotatable Bonds  11
TPSA  49.77
RO5 Violation  0