Drug Information

Drug ID:  NPD8284
Drug Name:  argyrin B
Molecular Formula:  C41H46N10O8S
Canonical SMILES:  CC[C@H]1N=C(O)CN=C(O)[C@@H](N=C(O)[C@@H](N=C(O)c2nc([C@H](N=C(CN(C(=O)C(=C)N=C1O)C)O)C)sc2)Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1c(OC)ccc2
Standard InCHI:  InChI=1S/C41H46N10O8S/c1-6-26-37(55)46-22(3)41(58)51(4)19-34(53)45-21(2)40-50-31(20-60-40)39(57)49-30(14-23-16-42-27-11-8-7-10-25(23)27)38(56)48-29(36(54)44-18-33(52)47-26)15-24-17-43-28-12-9-13-32(59-5)35(24)28/h7-13,16-17,20-21,26,29-30,42-43H,3,6,14-15,18-19H2,1-2,4-5H3,(H,44,54)(H,45,53)(H,46,55)(H,47,52)(H,48,56)(H,49,57)/t21-,26-,29+,30+/m1/s1
Standard InCHIKey:  OVJDNZFLEREPKG-VPMCBBNJSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8284

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 0.7958 NPC153467
Intermediate Similarity 0.7937 NPC153400
Intermediate Similarity 0.7805 NPC325976
Intermediate Similarity 0.7642 NPC326363
Intermediate Similarity 0.7583 NPC170114
Intermediate Similarity 0.7542 NPC470549
Intermediate Similarity 0.7521 NPC303658
Intermediate Similarity 0.75 NPC314056
Intermediate Similarity 0.747 NPC477861
Intermediate Similarity 0.7458 NPC31385
Intermediate Similarity 0.7458 NPC75726
Intermediate Similarity 0.7458 NPC110602
Intermediate Similarity 0.7449 NPC24370
Intermediate Similarity 0.7449 NPC319232
Intermediate Similarity 0.7435 NPC478012
Intermediate Similarity 0.7418 NPC193267
Intermediate Similarity 0.7418 NPC213530
Intermediate Similarity 0.7416 NPC478013
Intermediate Similarity 0.7407 NPC79386
Intermediate Similarity 0.7391 NPC15801
Intermediate Similarity 0.739 NPC314954
Intermediate Similarity 0.739 NPC194740
Intermediate Similarity 0.7358 NPC310118
Intermediate Similarity 0.7354 NPC78609
Intermediate Similarity 0.7308 NPC26543
Intermediate Similarity 0.7306 NPC478011
Intermediate Similarity 0.7303 NPC11464
Intermediate Similarity 0.7294 NPC101350
Intermediate Similarity 0.7288 NPC121772
Intermediate Similarity 0.7284 NPC471080
Intermediate Similarity 0.7284 NPC469592
Intermediate Similarity 0.728 NPC473185
Intermediate Similarity 0.728 NPC110151
Intermediate Similarity 0.7279 NPC314176
Intermediate Similarity 0.7276 NPC39092
Intermediate Similarity 0.7273 NPC323752
Intermediate Similarity 0.7261 NPC174672
Intermediate Similarity 0.7258 NPC16352
Intermediate Similarity 0.7255 NPC28945
Intermediate Similarity 0.7255 NPC235685
Intermediate Similarity 0.7238 NPC285558
Intermediate Similarity 0.7236 NPC469594
Intermediate Similarity 0.7236 NPC264285
Intermediate Similarity 0.7233 NPC469554
Intermediate Similarity 0.7231 NPC123976
Intermediate Similarity 0.7231 NPC167860
Intermediate Similarity 0.7227 NPC470784
Intermediate Similarity 0.7227 NPC478029
Intermediate Similarity 0.7216 NPC478028
Intermediate Similarity 0.7203 NPC63971
Intermediate Similarity 0.7203 NPC91868
Intermediate Similarity 0.7197 NPC475774
Intermediate Similarity 0.7195 NPC305984
Intermediate Similarity 0.7191 NPC13880
Intermediate Similarity 0.719 NPC162860
Intermediate Similarity 0.7188 NPC184680
Intermediate Similarity 0.7185 NPC232727
Intermediate Similarity 0.718 NPC478006
Intermediate Similarity 0.7178 NPC54420
Intermediate Similarity 0.7176 NPC477635
Intermediate Similarity 0.7176 NPC477630
Intermediate Similarity 0.7165 NPC101543
Intermediate Similarity 0.716 NPC470785
Intermediate Similarity 0.7154 NPC41982
Intermediate Similarity 0.7149 NPC60621
Intermediate Similarity 0.7137 NPC63279
Intermediate Similarity 0.7131 NPC473640
Intermediate Similarity 0.7131 NPC171317
Intermediate Similarity 0.7122 NPC478010
Intermediate Similarity 0.7119 NPC107077
Intermediate Similarity 0.7119 NPC174758
Intermediate Similarity 0.7119 NPC223791
Intermediate Similarity 0.7113 NPC475506
Intermediate Similarity 0.711 NPC478030
Intermediate Similarity 0.7109 NPC297642
Intermediate Similarity 0.7107 NPC315411
Intermediate Similarity 0.7106 NPC307963
Intermediate Similarity 0.7101 NPC100321
Intermediate Similarity 0.7094 NPC314882
Intermediate Similarity 0.7085 NPC183407
Intermediate Similarity 0.7083 NPC155143
Intermediate Similarity 0.708 NPC477532
Intermediate Similarity 0.7075 NPC470900
Intermediate Similarity 0.7073 NPC266931
Intermediate Similarity 0.7071 NPC19872
Intermediate Similarity 0.7071 NPC477633
Intermediate Similarity 0.707 NPC220852
Intermediate Similarity 0.707 NPC141053
Intermediate Similarity 0.7068 NPC473179
Intermediate Similarity 0.7059 NPC315499
Intermediate Similarity 0.7059 NPC475253
Intermediate Similarity 0.7057 NPC315061
Intermediate Similarity 0.7054 NPC285343
Intermediate Similarity 0.7054 NPC473183
Intermediate Similarity 0.7049 NPC469589
Intermediate Similarity 0.7046 NPC251090
Intermediate Similarity 0.7045 NPC478157
Intermediate Similarity 0.704 NPC477533
Intermediate Similarity 0.704 NPC132642
Intermediate Similarity 0.7033 NPC75634
Intermediate Similarity 0.7033 NPC316981
Intermediate Similarity 0.7031 NPC475196
Intermediate Similarity 0.7031 NPC196718
Intermediate Similarity 0.7021 NPC92111
Intermediate Similarity 0.702 NPC5145
Intermediate Similarity 0.7017 NPC243834
Intermediate Similarity 0.7017 NPC70956
Intermediate Similarity 0.7016 NPC152768
Intermediate Similarity 0.7016 NPC36405
Intermediate Similarity 0.7016 NPC8022
Intermediate Similarity 0.7016 NPC148183
Intermediate Similarity 0.7016 NPC470799
Intermediate Similarity 0.7009 NPC213629
Intermediate Similarity 0.7008 NPC287208
Intermediate Similarity 0.7 NPC176538
Remote Similarity 0.6996 NPC478009
Remote Similarity 0.6992 NPC260434
Remote Similarity 0.6988 NPC476041
Remote Similarity 0.6988 NPC304926
Remote Similarity 0.6987 NPC470499
Remote Similarity 0.6983 NPC200836
Remote Similarity 0.698 NPC478158
Remote Similarity 0.6979 NPC76748
Remote Similarity 0.6977 NPC473184
Remote Similarity 0.697 NPC471891
Remote Similarity 0.6966 NPC46580
Remote Similarity 0.6965 NPC102593
Remote Similarity 0.6965 NPC477516
Remote Similarity 0.6964 NPC94157
Remote Similarity 0.6964 NPC26679
Remote Similarity 0.6962 NPC106937
Remote Similarity 0.696 NPC477714
Remote Similarity 0.696 NPC315467
Remote Similarity 0.6958 NPC187558
Remote Similarity 0.6957 NPC122436
Remote Similarity 0.6955 NPC475070
Remote Similarity 0.6955 NPC257511
Remote Similarity 0.695 NPC295228
Remote Similarity 0.6948 NPC274982
Remote Similarity 0.6944 NPC473317
Remote Similarity 0.6939 NPC82548
Remote Similarity 0.6938 NPC180504
Remote Similarity 0.6936 NPC296527
Remote Similarity 0.6929 NPC125597
Remote Similarity 0.6923 NPC82370
Remote Similarity 0.692 NPC477715
Remote Similarity 0.6914 NPC53534
Remote Similarity 0.6914 NPC245816
Remote Similarity 0.6914 NPC476138
Remote Similarity 0.6912 NPC140284
Remote Similarity 0.6912 NPC75609
Remote Similarity 0.6911 NPC185782
Remote Similarity 0.6908 NPC115282
Remote Similarity 0.6904 NPC242209
Remote Similarity 0.6899 NPC165743
Remote Similarity 0.6897 NPC474183
Remote Similarity 0.6897 NPC11408
Remote Similarity 0.6889 NPC258048
Remote Similarity 0.6888 NPC293917
Remote Similarity 0.6886 NPC152620
Remote Similarity 0.6875 NPC34580
Remote Similarity 0.6875 NPC124920
Remote Similarity 0.6875 NPC304307
Remote Similarity 0.6875 NPC118559
Remote Similarity 0.6875 NPC261251
Remote Similarity 0.6873 NPC284888
Remote Similarity 0.6872 NPC193761
Remote Similarity 0.686 NPC475859
Remote Similarity 0.686 NPC477531
Remote Similarity 0.686 NPC474877
Remote Similarity 0.686 NPC475969
Remote Similarity 0.6858 NPC184225
Remote Similarity 0.6855 NPC320968
Remote Similarity 0.6855 NPC208284
Remote Similarity 0.685 NPC162748
Remote Similarity 0.6849 NPC99666
Remote Similarity 0.6848 NPC252251
Remote Similarity 0.6848 NPC100547
Remote Similarity 0.6844 NPC223427
Remote Similarity 0.6844 NPC75498
Remote Similarity 0.6844 NPC53144
Remote Similarity 0.6844 NPC217554
Remote Similarity 0.6836 NPC214142
Remote Similarity 0.6836 NPC202503
Remote Similarity 0.6835 NPC314254
Remote Similarity 0.6835 NPC313966
Remote Similarity 0.683 NPC81939
Remote Similarity 0.683 NPC284141
Remote Similarity 0.6829 NPC193777
Remote Similarity 0.6829 NPC323927
Remote Similarity 0.6822 NPC95240
Remote Similarity 0.6822 NPC477175
Remote Similarity 0.6822 NPC209174
Remote Similarity 0.6822 NPC470730
Remote Similarity 0.6822 NPC470729
Remote Similarity 0.6822 NPC223409
Remote Similarity 0.6822 NPC322135
Remote Similarity 0.6822 NPC477176
Remote Similarity 0.682 NPC272549
Remote Similarity 0.682 NPC84853

Drug Structure

External Identifiers

TTD   DIB001882
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  838.32
ALogP  -2.1614
MLogP  3.88
XLogP  2.742
HDA  17
HBD  8
Rotatable Bonds  16
TPSA  297.79
RO5 Violation  2