Drug Information

Drug ID:  NPD5966
Drug Name:  
Molecular Formula:  C24H29N3O3
Canonical SMILES:  COc1cc(ccc1OC)c1c/c(=Nc2c(C)cc(cc2C)C)/n(c(=O)n1CC)C
Standard InCHI:  InChI=1S/C24H29N3O3/c1-8-27-19(18-9-10-20(29-6)21(13-18)30-7)14-22(26(5)24(27)28)25-23-16(3)11-15(2)12-17(23)4/h9-14H,8H2,1-7H3/b25-22+
Standard InCHIKey:  OYGHXRNCHYRYRR-YYDJUVGSSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5966

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 0.7679 NPC13397
Intermediate Similarity 0.764 NPC285941
Intermediate Similarity 0.7622 NPC79213
Intermediate Similarity 0.7614 NPC471604
Intermediate Similarity 0.758 NPC172403
Intermediate Similarity 0.7427 NPC476568
Intermediate Similarity 0.7418 NPC190461
Intermediate Similarity 0.7394 NPC314682
Intermediate Similarity 0.7386 NPC24954
Intermediate Similarity 0.7385 NPC16249
Intermediate Similarity 0.7371 NPC216816
Intermediate Similarity 0.7362 NPC11147
Intermediate Similarity 0.7351 NPC276674
Intermediate Similarity 0.7351 NPC33902
Intermediate Similarity 0.7349 NPC474915
Intermediate Similarity 0.7349 NPC213206
Intermediate Similarity 0.7349 NPC328750
Intermediate Similarity 0.7349 NPC188163
Intermediate Similarity 0.7344 NPC25897
Intermediate Similarity 0.7326 NPC81733
Intermediate Similarity 0.7326 NPC326316
Intermediate Similarity 0.7297 NPC249405
Intermediate Similarity 0.7284 NPC118419
Intermediate Similarity 0.7268 NPC287588
Intermediate Similarity 0.7245 NPC261388
Intermediate Similarity 0.72 NPC93593
Intermediate Similarity 0.7182 NPC241055
Intermediate Similarity 0.7181 NPC320088
Intermediate Similarity 0.7176 NPC185838
Intermediate Similarity 0.7174 NPC5167
Intermediate Similarity 0.7173 NPC198401
Intermediate Similarity 0.716 NPC128019
Intermediate Similarity 0.716 NPC476567
Intermediate Similarity 0.716 NPC136860
Intermediate Similarity 0.7151 NPC179704
Intermediate Similarity 0.7143 NPC474904
Intermediate Similarity 0.7143 NPC312531
Intermediate Similarity 0.7143 NPC312872
Intermediate Similarity 0.7127 NPC85482
Intermediate Similarity 0.7119 NPC476572
Intermediate Similarity 0.7111 NPC168409
Intermediate Similarity 0.711 NPC219162
Intermediate Similarity 0.711 NPC92541
Intermediate Similarity 0.7102 NPC325871
Intermediate Similarity 0.7102 NPC99659
Intermediate Similarity 0.7093 NPC106295
Intermediate Similarity 0.7093 NPC179825
Intermediate Similarity 0.7093 NPC16107
Intermediate Similarity 0.7093 NPC321505
Intermediate Similarity 0.7093 NPC191376
Intermediate Similarity 0.7093 NPC476151
Intermediate Similarity 0.7093 NPC476144
Intermediate Similarity 0.7093 NPC210437
Intermediate Similarity 0.7093 NPC51957
Intermediate Similarity 0.7088 NPC66573
Intermediate Similarity 0.7086 NPC476580
Intermediate Similarity 0.7081 NPC265383
Intermediate Similarity 0.7081 NPC301713
Intermediate Similarity 0.7081 NPC85613
Intermediate Similarity 0.7066 NPC193528
Intermediate Similarity 0.7062 NPC170503
Intermediate Similarity 0.7062 NPC203784
Intermediate Similarity 0.7062 NPC126519
Intermediate Similarity 0.7056 NPC473460
Intermediate Similarity 0.7055 NPC160193
Intermediate Similarity 0.7052 NPC7467
Intermediate Similarity 0.7052 NPC475959
Intermediate Similarity 0.7052 NPC246587
Intermediate Similarity 0.7052 NPC476571
Intermediate Similarity 0.7052 NPC24233
Intermediate Similarity 0.7052 NPC135538
Intermediate Similarity 0.7052 NPC147390
Intermediate Similarity 0.7052 NPC428
Intermediate Similarity 0.7043 NPC260118
Intermediate Similarity 0.7039 NPC266753
Intermediate Similarity 0.7039 NPC232924
Intermediate Similarity 0.7039 NPC306902
Intermediate Similarity 0.7039 NPC166014
Intermediate Similarity 0.7039 NPC160298
Intermediate Similarity 0.7039 NPC27410
Intermediate Similarity 0.7039 NPC477559
Intermediate Similarity 0.7027 NPC181905
Intermediate Similarity 0.7011 NPC103379
Intermediate Similarity 0.7011 NPC477565
Intermediate Similarity 0.7005 NPC215747
Intermediate Similarity 0.7005 NPC192939
Intermediate Similarity 0.7005 NPC311936
Remote Similarity 0.6994 NPC95075
Remote Similarity 0.6994 NPC144863
Remote Similarity 0.6994 NPC90844
Remote Similarity 0.6994 NPC253883
Remote Similarity 0.699 NPC127178
Remote Similarity 0.6983 NPC230942
Remote Similarity 0.6983 NPC315498
Remote Similarity 0.6977 NPC130926
Remote Similarity 0.6974 NPC71124
Remote Similarity 0.6968 NPC119579
Remote Similarity 0.6966 NPC57512
Remote Similarity 0.6954 NPC130941
Remote Similarity 0.6949 NPC292003
Remote Similarity 0.6943 NPC78284
Remote Similarity 0.6941 NPC470925
Remote Similarity 0.6931 NPC28425
Remote Similarity 0.6927 NPC235628
Remote Similarity 0.6923 NPC161804
Remote Similarity 0.6923 NPC225774
Remote Similarity 0.6919 NPC168153
Remote Similarity 0.6915 NPC220961
Remote Similarity 0.6914 NPC60538
Remote Similarity 0.6914 NPC207824
Remote Similarity 0.6909 NPC255550
Remote Similarity 0.6909 NPC308885
Remote Similarity 0.6909 NPC476570
Remote Similarity 0.6905 NPC42793
Remote Similarity 0.6905 NPC167944
Remote Similarity 0.6905 NPC231884
Remote Similarity 0.6893 NPC470924
Remote Similarity 0.6891 NPC195268
Remote Similarity 0.6891 NPC133140
Remote Similarity 0.689 NPC155838
Remote Similarity 0.6886 NPC218530
Remote Similarity 0.6886 NPC29650
Remote Similarity 0.6885 NPC24264
Remote Similarity 0.6885 NPC476432
Remote Similarity 0.6885 NPC219341
Remote Similarity 0.6881 NPC471561
Remote Similarity 0.6879 NPC9373
Remote Similarity 0.6878 NPC195538
Remote Similarity 0.6875 NPC97221
Remote Similarity 0.6875 NPC192768
Remote Similarity 0.6875 NPC151895
Remote Similarity 0.6875 NPC220858
Remote Similarity 0.6875 NPC88249
Remote Similarity 0.6872 NPC25084
Remote Similarity 0.6872 NPC247639
Remote Similarity 0.6868 NPC324144
Remote Similarity 0.6867 NPC93882
Remote Similarity 0.6867 NPC130595
Remote Similarity 0.6867 NPC214869
Remote Similarity 0.6866 NPC308943
Remote Similarity 0.6859 NPC219170
Remote Similarity 0.6859 NPC180253
Remote Similarity 0.6856 NPC302001
Remote Similarity 0.6856 NPC254957
Remote Similarity 0.6854 NPC10875
Remote Similarity 0.6854 NPC10730
Remote Similarity 0.6853 NPC212163
Remote Similarity 0.6853 NPC5374
Remote Similarity 0.6848 NPC117188
Remote Similarity 0.6848 NPC247389
Remote Similarity 0.6848 NPC298979
Remote Similarity 0.6848 NPC205421
Remote Similarity 0.6848 NPC474931
Remote Similarity 0.6848 NPC35961
Remote Similarity 0.6848 NPC195749
Remote Similarity 0.6848 NPC145832
Remote Similarity 0.6848 NPC52029
Remote Similarity 0.6848 NPC81218
Remote Similarity 0.6848 NPC12053
Remote Similarity 0.6848 NPC306555
Remote Similarity 0.6848 NPC158376
Remote Similarity 0.6845 NPC138365
Remote Similarity 0.6845 NPC287152
Remote Similarity 0.6842 NPC476202
Remote Similarity 0.6842 NPC276060
Remote Similarity 0.6836 NPC277669
Remote Similarity 0.6836 NPC476579
Remote Similarity 0.6836 NPC76213
Remote Similarity 0.6832 NPC100573
Remote Similarity 0.6832 NPC207873
Remote Similarity 0.6831 NPC477563
Remote Similarity 0.6831 NPC306843
Remote Similarity 0.6831 NPC13504
Remote Similarity 0.6831 NPC16805
Remote Similarity 0.6831 NPC302527
Remote Similarity 0.6831 NPC96603
Remote Similarity 0.6831 NPC253043
Remote Similarity 0.6831 NPC212794
Remote Similarity 0.6831 NPC136508
Remote Similarity 0.6831 NPC167546
Remote Similarity 0.6831 NPC78222
Remote Similarity 0.6831 NPC196447
Remote Similarity 0.6829 NPC186898
Remote Similarity 0.6826 NPC6854
Remote Similarity 0.6826 NPC313737
Remote Similarity 0.6826 NPC285078
Remote Similarity 0.6823 NPC477186
Remote Similarity 0.6816 NPC138487
Remote Similarity 0.6816 NPC172765
Remote Similarity 0.6816 NPC193949
Remote Similarity 0.6816 NPC110416
Remote Similarity 0.6816 NPC207757
Remote Similarity 0.6816 NPC189266
Remote Similarity 0.6816 NPC249797
Remote Similarity 0.6816 NPC5238
Remote Similarity 0.6816 NPC39701
Remote Similarity 0.6816 NPC127674
Remote Similarity 0.6816 NPC204828
Remote Similarity 0.6816 NPC187022
Remote Similarity 0.6816 NPC244112

Drug Structure

External Identifiers

TTD   DIB016450
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   146868
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  407.22
ALogP  1.5987
MLogP  3.44
XLogP  4.76
HDA  4
HBD  0
Rotatable Bonds  12
TPSA  54.37
RO5 Violation  0