Drug Information

Drug ID:  NPD6977
Drug Name:  
Molecular Formula:  C28H26N4O4
Canonical SMILES:  CN[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3[C@H](N=C1O)O
Standard InCHI:  InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1
Standard InCHIKey:  PBCZSGKMGDDXIJ-HQCWYSJUSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6977

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
High Similarity 0.99 NPC313884
High Similarity 0.99 NPC98371
High Similarity 0.8545 NPC263937
High Similarity 0.8545 NPC94428
Intermediate Similarity 0.8496 NPC107836
Intermediate Similarity 0.8284 NPC195314
Intermediate Similarity 0.823 NPC45048
Intermediate Similarity 0.8189 NPC279589
Intermediate Similarity 0.7926 NPC294620
Intermediate Similarity 0.7842 NPC1203
Intermediate Similarity 0.7835 NPC472207
Intermediate Similarity 0.7817 NPC472842
Intermediate Similarity 0.7723 NPC471506
Intermediate Similarity 0.7632 NPC476492
Intermediate Similarity 0.7617 NPC32200
Intermediate Similarity 0.7613 NPC472846
Intermediate Similarity 0.7568 NPC31700
Intermediate Similarity 0.7522 NPC132642
Intermediate Similarity 0.7511 NPC475422
Intermediate Similarity 0.75 NPC314957
Intermediate Similarity 0.75 NPC81175
Intermediate Similarity 0.7488 NPC314394
Intermediate Similarity 0.7452 NPC19679
Intermediate Similarity 0.7421 NPC87755
Intermediate Similarity 0.7406 NPC95783
Intermediate Similarity 0.7388 NPC472843
Intermediate Similarity 0.7386 NPC471564
Intermediate Similarity 0.7368 NPC472109
Intermediate Similarity 0.7368 NPC472110
Intermediate Similarity 0.7359 NPC227908
Intermediate Similarity 0.7345 NPC251936
Intermediate Similarity 0.733 NPC329688
Intermediate Similarity 0.733 NPC189812
Intermediate Similarity 0.7302 NPC473178
Intermediate Similarity 0.7299 NPC473189
Intermediate Similarity 0.7296 NPC253580
Intermediate Similarity 0.7296 NPC33949
Intermediate Similarity 0.7295 NPC476493
Intermediate Similarity 0.7277 NPC126066
Intermediate Similarity 0.7277 NPC5145
Intermediate Similarity 0.7277 NPC132329
Intermediate Similarity 0.7273 NPC193761
Intermediate Similarity 0.7269 NPC472027
Intermediate Similarity 0.7257 NPC478074
Intermediate Similarity 0.7253 NPC470126
Intermediate Similarity 0.7251 NPC472294
Intermediate Similarity 0.7229 NPC162748
Intermediate Similarity 0.7225 NPC133261
Intermediate Similarity 0.722 NPC473362
Intermediate Similarity 0.722 NPC166492
Intermediate Similarity 0.7217 NPC15102
Intermediate Similarity 0.7217 NPC62510
Intermediate Similarity 0.7212 NPC94157
Intermediate Similarity 0.7212 NPC56618
Intermediate Similarity 0.7204 NPC472444
Intermediate Similarity 0.7202 NPC471891
Intermediate Similarity 0.7198 NPC472845
Intermediate Similarity 0.7196 NPC46413
Intermediate Similarity 0.7181 NPC469592
Intermediate Similarity 0.7181 NPC471080
Intermediate Similarity 0.7181 NPC473757
Intermediate Similarity 0.7179 NPC473185
Intermediate Similarity 0.7167 NPC477861
Intermediate Similarity 0.7162 NPC477135
Intermediate Similarity 0.7156 NPC205403
Intermediate Similarity 0.7156 NPC469589
Intermediate Similarity 0.7156 NPC476116
Intermediate Similarity 0.7155 NPC469312
Intermediate Similarity 0.7155 NPC41318
Intermediate Similarity 0.7143 NPC86078
Intermediate Similarity 0.7143 NPC472443
Intermediate Similarity 0.7143 NPC270009
Intermediate Similarity 0.713 NPC475070
Intermediate Similarity 0.713 NPC469594
Intermediate Similarity 0.7129 NPC24594
Intermediate Similarity 0.7129 NPC472122
Intermediate Similarity 0.7123 NPC139291
Intermediate Similarity 0.7123 NPC48938
Intermediate Similarity 0.7123 NPC472108
Intermediate Similarity 0.7119 NPC472844
Intermediate Similarity 0.7115 NPC34508
Intermediate Similarity 0.7106 NPC6215
Intermediate Similarity 0.7105 NPC475602
Intermediate Similarity 0.7095 NPC326575
Intermediate Similarity 0.7091 NPC265576
Intermediate Similarity 0.7087 NPC304926
Intermediate Similarity 0.7087 NPC476041
Intermediate Similarity 0.7083 NPC473183
Intermediate Similarity 0.7076 NPC314954
Intermediate Similarity 0.7074 NPC250835
Intermediate Similarity 0.7074 NPC478157
Intermediate Similarity 0.7071 NPC473184
Intermediate Similarity 0.707 NPC473177
Intermediate Similarity 0.7067 NPC477065
Intermediate Similarity 0.7067 NPC158129
Intermediate Similarity 0.7061 NPC473180
Intermediate Similarity 0.7054 NPC470500
Intermediate Similarity 0.7049 NPC160898
Intermediate Similarity 0.7043 NPC183407
Intermediate Similarity 0.7034 NPC183426
Intermediate Similarity 0.7028 NPC472105
Intermediate Similarity 0.7028 NPC187827
Intermediate Similarity 0.7027 NPC249040
Intermediate Similarity 0.7014 NPC211997
Intermediate Similarity 0.7013 NPC312645
Intermediate Similarity 0.7004 NPC252251
Remote Similarity 0.6987 NPC475778
Remote Similarity 0.6983 NPC473310
Remote Similarity 0.6981 NPC141377
Remote Similarity 0.6978 NPC470505
Remote Similarity 0.6977 NPC476319
Remote Similarity 0.6974 NPC199667
Remote Similarity 0.6971 NPC317430
Remote Similarity 0.6968 NPC232130
Remote Similarity 0.6968 NPC229332
Remote Similarity 0.6967 NPC134586
Remote Similarity 0.6962 NPC475258
Remote Similarity 0.696 NPC478080
Remote Similarity 0.696 NPC475910
Remote Similarity 0.6958 NPC473182
Remote Similarity 0.6952 NPC472123
Remote Similarity 0.6952 NPC313791
Remote Similarity 0.6947 NPC474145
Remote Similarity 0.6947 NPC475288
Remote Similarity 0.6947 NPC475841
Remote Similarity 0.6946 NPC477531
Remote Similarity 0.6946 NPC476451
Remote Similarity 0.6943 NPC208284
Remote Similarity 0.6942 NPC28945
Remote Similarity 0.6938 NPC280548
Remote Similarity 0.6936 NPC155444
Remote Similarity 0.6934 NPC59269
Remote Similarity 0.6933 NPC191382
Remote Similarity 0.6933 NPC56109
Remote Similarity 0.693 NPC473181
Remote Similarity 0.693 NPC284678
Remote Similarity 0.6929 NPC325976
Remote Similarity 0.6923 NPC477533
Remote Similarity 0.692 NPC475338
Remote Similarity 0.692 NPC202503
Remote Similarity 0.692 NPC909
Remote Similarity 0.6919 NPC472586
Remote Similarity 0.6917 NPC469554
Remote Similarity 0.6916 NPC192270
Remote Similarity 0.6914 NPC473565
Remote Similarity 0.6911 NPC284141
Remote Similarity 0.6908 NPC476118
Remote Similarity 0.6904 NPC209174
Remote Similarity 0.6904 NPC326363
Remote Similarity 0.6901 NPC176199
Remote Similarity 0.6901 NPC215795
Remote Similarity 0.69 NPC234999
Remote Similarity 0.6898 NPC188387
Remote Similarity 0.6898 NPC163421
Remote Similarity 0.6898 NPC478081
Remote Similarity 0.6897 NPC477110
Remote Similarity 0.6894 NPC477532
Remote Similarity 0.6883 NPC89508
Remote Similarity 0.6881 NPC128751
Remote Similarity 0.6881 NPC246700
Remote Similarity 0.688 NPC473179
Remote Similarity 0.6875 NPC475253
Remote Similarity 0.6872 NPC472111
Remote Similarity 0.6867 NPC472285
Remote Similarity 0.6861 NPC212213
Remote Similarity 0.6858 NPC223427
Remote Similarity 0.6857 NPC477066
Remote Similarity 0.6856 NPC478158
Remote Similarity 0.6854 NPC68354
Remote Similarity 0.6849 NPC469497
Remote Similarity 0.6849 NPC106833
Remote Similarity 0.6847 NPC231342
Remote Similarity 0.6844 NPC41679
Remote Similarity 0.6842 NPC244741
Remote Similarity 0.684 NPC75634
Remote Similarity 0.6838 NPC477714
Remote Similarity 0.6833 NPC474177
Remote Similarity 0.6832 NPC288445
Remote Similarity 0.6831 NPC295228
Remote Similarity 0.6829 NPC473540
Remote Similarity 0.6824 NPC469928
Remote Similarity 0.6822 NPC478009
Remote Similarity 0.6822 NPC478010
Remote Similarity 0.6818 NPC323752
Remote Similarity 0.6816 NPC153042
Remote Similarity 0.6814 NPC476073
Remote Similarity 0.6814 NPC474116
Remote Similarity 0.6814 NPC155143
Remote Similarity 0.6814 NPC162730
Remote Similarity 0.6812 NPC61637
Remote Similarity 0.6811 NPC478006
Remote Similarity 0.6809 NPC193267
Remote Similarity 0.6809 NPC213530
Remote Similarity 0.6808 NPC203754
Remote Similarity 0.6808 NPC150048
Remote Similarity 0.6805 NPC474877
Remote Similarity 0.6803 NPC285343
Remote Similarity 0.6802 NPC133366
Remote Similarity 0.68 NPC303820
Remote Similarity 0.68 NPC106771

Drug Structure

External Identifiers

TTD   DCL001064; DCL000016
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   72271
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  482.20
ALogP  -1.6477
MLogP  3.66
XLogP  3.882
HDA  8
HBD  3
Rotatable Bonds  7
TPSA  93.17
RO5 Violation  0