Drug Information

Drug ID:  NPD7235
Drug Name:  
Molecular Formula:  C29H33FN2O6
Canonical SMILES:  CC(OC(=O)C1=C(C)NC(=C(C1c1cccc2c1OCO2)C(=O)OCCN(Cc1ccc(cc1)F)C)C)C
Standard InCHI:  InChI=1S/C29H33FN2O6/c1-17(2)38-29(34)25-19(4)31-18(3)24(26(25)22-7-6-8-23-27(22)37-16-36-23)28(33)35-14-13-32(5)15-20-9-11-21(30)12-10-20/h6-12,17,26,31H,13-16H2,1-5H3
Standard InCHIKey:  ZGRIPYHIFXGCHR-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7235

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 0.7772 NPC215098
Intermediate Similarity 0.7772 NPC124302
Intermediate Similarity 0.7772 NPC46744
Intermediate Similarity 0.7772 NPC14622
Intermediate Similarity 0.7772 NPC73020
Intermediate Similarity 0.7772 NPC70290
Intermediate Similarity 0.7692 NPC226652
Intermediate Similarity 0.7692 NPC120671
Intermediate Similarity 0.7692 NPC314100
Intermediate Similarity 0.7692 NPC72788
Intermediate Similarity 0.7614 NPC119818
Intermediate Similarity 0.7614 NPC328700
Intermediate Similarity 0.7614 NPC202771
Intermediate Similarity 0.7614 NPC2173
Intermediate Similarity 0.7594 NPC121400
Intermediate Similarity 0.7541 NPC474858
Intermediate Similarity 0.75 NPC141440
Intermediate Similarity 0.7473 NPC67978
Intermediate Similarity 0.7473 NPC303581
Intermediate Similarity 0.7435 NPC116007
Intermediate Similarity 0.7433 NPC4669
Intermediate Similarity 0.7433 NPC329992
Intermediate Similarity 0.7419 NPC474708
Intermediate Similarity 0.7409 NPC237579
Intermediate Similarity 0.7407 NPC329816
Intermediate Similarity 0.7394 NPC308267
Intermediate Similarity 0.7389 NPC93593
Intermediate Similarity 0.7368 NPC27887
Intermediate Similarity 0.7368 NPC267408
Intermediate Similarity 0.7366 NPC475845
Intermediate Similarity 0.7358 NPC230098
Intermediate Similarity 0.7356 NPC316368
Intermediate Similarity 0.7356 NPC284236
Intermediate Similarity 0.7354 NPC85613
Intermediate Similarity 0.7354 NPC283810
Intermediate Similarity 0.7347 NPC469816
Intermediate Similarity 0.7347 NPC469815
Intermediate Similarity 0.7343 NPC478048
Intermediate Similarity 0.7312 NPC57812
Intermediate Similarity 0.7312 NPC474324
Intermediate Similarity 0.7308 NPC321226
Intermediate Similarity 0.7308 NPC180210
Intermediate Similarity 0.7308 NPC478047
Intermediate Similarity 0.7308 NPC478046
Intermediate Similarity 0.7308 NPC328856
Intermediate Similarity 0.7308 NPC314914
Intermediate Similarity 0.7304 NPC46990
Intermediate Similarity 0.7293 NPC169742
Intermediate Similarity 0.7273 NPC86469
Intermediate Similarity 0.7263 NPC35680
Intermediate Similarity 0.7263 NPC474470
Intermediate Similarity 0.7254 NPC83511
Intermediate Similarity 0.7249 NPC2314
Intermediate Similarity 0.724 NPC473562
Intermediate Similarity 0.7228 NPC158900
Intermediate Similarity 0.7222 NPC125924
Intermediate Similarity 0.7219 NPC284842
Intermediate Similarity 0.7206 NPC257266
Intermediate Similarity 0.7204 NPC170101
Intermediate Similarity 0.7204 NPC306669
Intermediate Similarity 0.7188 NPC474745
Intermediate Similarity 0.7174 NPC329640
Intermediate Similarity 0.7171 NPC257728
Intermediate Similarity 0.7158 NPC146288
Intermediate Similarity 0.7157 NPC226708
Intermediate Similarity 0.7157 NPC63152
Intermediate Similarity 0.7151 NPC153620
Intermediate Similarity 0.7151 NPC475959
Intermediate Similarity 0.7151 NPC24257
Intermediate Similarity 0.7143 NPC195636
Intermediate Similarity 0.7143 NPC207971
Intermediate Similarity 0.7143 NPC6152
Intermediate Similarity 0.7136 NPC33256
Intermediate Similarity 0.7136 NPC477258
Intermediate Similarity 0.7136 NPC153365
Intermediate Similarity 0.7136 NPC470646
Intermediate Similarity 0.7135 NPC474325
Intermediate Similarity 0.7128 NPC18306
Intermediate Similarity 0.712 NPC207721
Intermediate Similarity 0.712 NPC304675
Intermediate Similarity 0.7113 NPC275132
Intermediate Similarity 0.7112 NPC247972
Intermediate Similarity 0.7108 NPC268077
Intermediate Similarity 0.7107 NPC281581
Intermediate Similarity 0.7105 NPC227683
Intermediate Similarity 0.7104 NPC216459
Intermediate Similarity 0.7104 NPC138487
Intermediate Similarity 0.7104 NPC41178
Intermediate Similarity 0.7098 NPC220961
Intermediate Similarity 0.7097 NPC153631
Intermediate Similarity 0.7092 NPC169387
Intermediate Similarity 0.7092 NPC477259
Intermediate Similarity 0.709 NPC473748
Intermediate Similarity 0.7083 NPC241704
Intermediate Similarity 0.7083 NPC237044
Intermediate Similarity 0.7083 NPC5167
Intermediate Similarity 0.7081 NPC477380
Intermediate Similarity 0.7079 NPC474036
Intermediate Similarity 0.7077 NPC475981
Intermediate Similarity 0.7077 NPC474746
Intermediate Similarity 0.7077 NPC156576
Intermediate Similarity 0.7074 NPC476432
Intermediate Similarity 0.7074 NPC24264
Intermediate Similarity 0.7073 NPC246140
Intermediate Similarity 0.7073 NPC195787
Intermediate Similarity 0.7065 NPC83019
Intermediate Similarity 0.7047 NPC148693
Intermediate Similarity 0.7047 NPC118633
Intermediate Similarity 0.7047 NPC294790
Intermediate Similarity 0.7043 NPC26353
Intermediate Similarity 0.7043 NPC477885
Intermediate Similarity 0.7042 NPC476069
Intermediate Similarity 0.7037 NPC247389
Intermediate Similarity 0.7026 NPC476575
Intermediate Similarity 0.7026 NPC248642
Intermediate Similarity 0.7021 NPC167546
Intermediate Similarity 0.7021 NPC231198
Intermediate Similarity 0.7021 NPC16805
Intermediate Similarity 0.7021 NPC302527
Intermediate Similarity 0.7021 NPC225774
Intermediate Similarity 0.7021 NPC35345
Intermediate Similarity 0.7017 NPC211296
Intermediate Similarity 0.7015 NPC474432
Intermediate Similarity 0.7015 NPC204580
Intermediate Similarity 0.7015 NPC475713
Intermediate Similarity 0.7014 NPC154922
Intermediate Similarity 0.7011 NPC308555
Intermediate Similarity 0.7011 NPC144162
Intermediate Similarity 0.701 NPC149285
Intermediate Similarity 0.701 NPC126284
Intermediate Similarity 0.701 NPC32154
Intermediate Similarity 0.7005 NPC162694
Intermediate Similarity 0.7 NPC266176
Intermediate Similarity 0.7 NPC82533
Intermediate Similarity 0.7 NPC158148
Intermediate Similarity 0.7 NPC290759
Intermediate Similarity 0.7 NPC477884
Remote Similarity 0.6994 NPC205915
Remote Similarity 0.699 NPC80472
Remote Similarity 0.6989 NPC301897
Remote Similarity 0.6984 NPC219341
Remote Similarity 0.6984 NPC329717
Remote Similarity 0.6984 NPC86144
Remote Similarity 0.6984 NPC304659
Remote Similarity 0.6983 NPC469978
Remote Similarity 0.698 NPC71124
Remote Similarity 0.698 NPC193906
Remote Similarity 0.698 NPC23080
Remote Similarity 0.6977 NPC118419
Remote Similarity 0.6974 NPC32413
Remote Similarity 0.6974 NPC474506
Remote Similarity 0.6973 NPC273578
Remote Similarity 0.6973 NPC234392
Remote Similarity 0.6973 NPC31311
Remote Similarity 0.6968 NPC218614
Remote Similarity 0.6968 NPC476569
Remote Similarity 0.6966 NPC176586
Remote Similarity 0.6966 NPC210354
Remote Similarity 0.6963 NPC75958
Remote Similarity 0.6959 NPC23219
Remote Similarity 0.6957 NPC11708
Remote Similarity 0.6954 NPC214629
Remote Similarity 0.6954 NPC11147
Remote Similarity 0.695 NPC117717
Remote Similarity 0.695 NPC94499
Remote Similarity 0.6947 NPC210918
Remote Similarity 0.6946 NPC207239
Remote Similarity 0.6946 NPC267414
Remote Similarity 0.6942 NPC475147
Remote Similarity 0.694 NPC229882
Remote Similarity 0.694 NPC158635
Remote Similarity 0.6939 NPC299990
Remote Similarity 0.6939 NPC229234
Remote Similarity 0.6939 NPC73492
Remote Similarity 0.6939 NPC102760
Remote Similarity 0.6935 NPC254163
Remote Similarity 0.6935 NPC470642
Remote Similarity 0.6931 NPC180306
Remote Similarity 0.6931 NPC319749
Remote Similarity 0.6927 NPC470739
Remote Similarity 0.6927 NPC65403
Remote Similarity 0.6927 NPC477640
Remote Similarity 0.6927 NPC225597
Remote Similarity 0.6923 NPC244554
Remote Similarity 0.6923 NPC258695
Remote Similarity 0.6923 NPC40654
Remote Similarity 0.6923 NPC262804
Remote Similarity 0.6923 NPC470088
Remote Similarity 0.6923 NPC470879
Remote Similarity 0.6919 NPC474009
Remote Similarity 0.6919 NPC68882
Remote Similarity 0.6915 NPC325122
Remote Similarity 0.6912 NPC474427
Remote Similarity 0.6912 NPC19175
Remote Similarity 0.6911 NPC58766
Remote Similarity 0.6911 NPC475686
Remote Similarity 0.6907 NPC112575
Remote Similarity 0.6904 NPC135772
Remote Similarity 0.6902 NPC210148
Remote Similarity 0.6902 NPC471073

Drug Structure

External Identifiers

TTD   DIB015422
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   60701
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  524.23
ALogP  0.3727
MLogP  3.66
XLogP  5.821
HDA  6
HBD  1
Rotatable Bonds  17
TPSA  86.33
RO5 Violation  2