Drug Information

Drug ID:  NPD6839
Drug Name:  
Molecular Formula:  C27H33N5O5S
Canonical SMILES:  CC1=CCN([C@H](C1)C(=O)O)C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)CN(CC2)C)Cc1ccc(cc1)C(=N)N
Standard InCHI:  InChI=1S/C27H33N5O5S/c1-17-9-12-32(24(13-17)27(34)35)26(33)23(14-18-3-5-20(6-4-18)25(28)29)30-38(36,37)22-8-7-19-10-11-31(2)16-21(19)15-22/h3-9,15,23-24,30H,10-14,16H2,1-2H3,(H3,28,29)(H,34,35)/t23-,24+/m0/s1
Standard InCHIKey:  ZDHBBBQAVLNJBL-BJKOFHAPSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6839

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 0.7073 NPC132636
Remote Similarity 0.6772 NPC71684
Remote Similarity 0.6768 NPC194857
Remote Similarity 0.6768 NPC32858
Remote Similarity 0.6687 NPC111428
Remote Similarity 0.6667 NPC477937
Remote Similarity 0.6646 NPC222466
Remote Similarity 0.6624 NPC470545
Remote Similarity 0.6605 NPC101719
Remote Similarity 0.6591 NPC286551
Remote Similarity 0.6585 NPC473322
Remote Similarity 0.6582 NPC470546
Remote Similarity 0.6561 NPC470544
Remote Similarity 0.6532 NPC314114
Remote Similarity 0.6494 NPC311658
Remote Similarity 0.6478 NPC220698
Remote Similarity 0.6464 NPC471527
Remote Similarity 0.6453 NPC161069
Remote Similarity 0.6453 NPC468984
Remote Similarity 0.6433 NPC33742
Remote Similarity 0.6425 NPC469903
Remote Similarity 0.642 NPC13470
Remote Similarity 0.6407 NPC255447
Remote Similarity 0.64 NPC313850
Remote Similarity 0.6398 NPC200964
Remote Similarity 0.6382 NPC473418
Remote Similarity 0.6374 NPC469243
Remote Similarity 0.6364 NPC105717
Remote Similarity 0.6359 NPC223207
Remote Similarity 0.6359 NPC5719
Remote Similarity 0.6359 NPC22883
Remote Similarity 0.6359 NPC217804
Remote Similarity 0.6359 NPC210377
Remote Similarity 0.6352 NPC14672
Remote Similarity 0.6352 NPC285926
Remote Similarity 0.6352 NPC315276
Remote Similarity 0.6352 NPC239357
Remote Similarity 0.6347 NPC200589
Remote Similarity 0.6341 NPC22746
Remote Similarity 0.6324 NPC290755
Remote Similarity 0.6324 NPC304074
Remote Similarity 0.6324 NPC15068
Remote Similarity 0.6324 NPC471771
Remote Similarity 0.6319 NPC62104
Remote Similarity 0.6319 NPC1390
Remote Similarity 0.6316 NPC14849
Remote Similarity 0.6313 NPC122590
Remote Similarity 0.6313 NPC473341
Remote Similarity 0.6307 NPC138775
Remote Similarity 0.6306 NPC474584
Remote Similarity 0.6304 NPC471051
Remote Similarity 0.6304 NPC471053
Remote Similarity 0.6304 NPC471052
Remote Similarity 0.629 NPC63040
Remote Similarity 0.6286 NPC209509
Remote Similarity 0.6286 NPC322878
Remote Similarity 0.6284 NPC469902
Remote Similarity 0.6284 NPC475544
Remote Similarity 0.6282 NPC319579
Remote Similarity 0.627 NPC189116
Remote Similarity 0.6264 NPC324850
Remote Similarity 0.625 NPC262077
Remote Similarity 0.625 NPC153554
Remote Similarity 0.6243 NPC163392
Remote Similarity 0.6243 NPC239762
Remote Similarity 0.623 NPC104345
Remote Similarity 0.6229 NPC52748
Remote Similarity 0.6223 NPC198254
Remote Similarity 0.6223 NPC274198
Remote Similarity 0.6221 NPC127741
Remote Similarity 0.6215 NPC478007
Remote Similarity 0.6211 NPC328611
Remote Similarity 0.6207 NPC269398
Remote Similarity 0.6207 NPC263493
Remote Similarity 0.6198 NPC131450
Remote Similarity 0.6198 NPC147298
Remote Similarity 0.6198 NPC182057
Remote Similarity 0.6193 NPC315266
Remote Similarity 0.6188 NPC473002
Remote Similarity 0.6185 NPC92784
Remote Similarity 0.6185 NPC178662
Remote Similarity 0.6185 NPC470884
Remote Similarity 0.6185 NPC476133
Remote Similarity 0.6185 NPC77992
Remote Similarity 0.6185 NPC98424
Remote Similarity 0.6178 NPC196243
Remote Similarity 0.6175 NPC84317
Remote Similarity 0.6171 NPC139326
Remote Similarity 0.617 NPC469904
Remote Similarity 0.6164 NPC35850
Remote Similarity 0.6164 NPC276949
Remote Similarity 0.6163 NPC314835
Remote Similarity 0.6157 NPC478008
Remote Similarity 0.6154 NPC473580
Remote Similarity 0.6145 NPC254798
Remote Similarity 0.6145 NPC2501
Remote Similarity 0.6138 NPC276506
Remote Similarity 0.6111 NPC476440
Remote Similarity 0.6108 NPC154478
Remote Similarity 0.6108 NPC473003
Remote Similarity 0.6105 NPC474473
Remote Similarity 0.6102 NPC471680
Remote Similarity 0.6102 NPC5620
Remote Similarity 0.6098 NPC302169
Remote Similarity 0.6089 NPC471821
Remote Similarity 0.6089 NPC471820
Remote Similarity 0.6084 NPC6975
Remote Similarity 0.6084 NPC175726
Remote Similarity 0.6084 NPC474082
Remote Similarity 0.6077 NPC300443
Remote Similarity 0.6071 NPC136453
Remote Similarity 0.607 NPC302715
Remote Similarity 0.6065 NPC67043
Remote Similarity 0.6062 NPC473001
Remote Similarity 0.6059 NPC300315
Remote Similarity 0.6057 NPC307357
Remote Similarity 0.6057 NPC268841
Remote Similarity 0.6057 NPC46098
Remote Similarity 0.6045 NPC476978
Remote Similarity 0.6042 NPC165285
Remote Similarity 0.6042 NPC248862
Remote Similarity 0.6041 NPC307396
Remote Similarity 0.6036 NPC71933
Remote Similarity 0.6036 NPC105114
Remote Similarity 0.6036 NPC152850
Remote Similarity 0.6036 NPC239990
Remote Similarity 0.6036 NPC89923
Remote Similarity 0.6034 NPC135121
Remote Similarity 0.6034 NPC68865
Remote Similarity 0.6023 NPC126458
Remote Similarity 0.6022 NPC469901
Remote Similarity 0.6011 NPC201244
Remote Similarity 0.6011 NPC477217
Remote Similarity 0.6011 NPC63931
Remote Similarity 0.6 NPC240130
Remote Similarity 0.6 NPC61332
Remote Similarity 0.6 NPC89489
Remote Similarity 0.599 NPC475532
Remote Similarity 0.599 NPC306804
Remote Similarity 0.5989 NPC77905
Remote Similarity 0.5989 NPC73655
Remote Similarity 0.5989 NPC197682
Remote Similarity 0.5988 NPC257390
Remote Similarity 0.5988 NPC35996
Remote Similarity 0.5988 NPC325479
Remote Similarity 0.597 NPC276430
Remote Similarity 0.5968 NPC24617
Remote Similarity 0.5967 NPC129666
Remote Similarity 0.5966 NPC476259
Remote Similarity 0.5964 NPC314192
Remote Similarity 0.5964 NPC202521
Remote Similarity 0.5955 NPC315283
Remote Similarity 0.5955 NPC314388
Remote Similarity 0.5949 NPC269750
Remote Similarity 0.5949 NPC194671
Remote Similarity 0.5944 NPC329761
Remote Similarity 0.5944 NPC225648
Remote Similarity 0.5943 NPC471265
Remote Similarity 0.5943 NPC471264
Remote Similarity 0.5941 NPC319766
Remote Similarity 0.5938 NPC329011
Remote Similarity 0.5936 NPC114806
Remote Similarity 0.5934 NPC475168
Remote Similarity 0.5934 NPC7817
Remote Similarity 0.5932 NPC168113
Remote Similarity 0.593 NPC157311
Remote Similarity 0.593 NPC130309
Remote Similarity 0.5926 NPC138293
Remote Similarity 0.5926 NPC113056
Remote Similarity 0.5924 NPC327481
Remote Similarity 0.5922 NPC313867
Remote Similarity 0.5922 NPC316008
Remote Similarity 0.592 NPC248283
Remote Similarity 0.592 NPC141050
Remote Similarity 0.5916 NPC315388
Remote Similarity 0.5914 NPC197743
Remote Similarity 0.5914 NPC297145
Remote Similarity 0.5912 NPC240848
Remote Similarity 0.5904 NPC73644
Remote Similarity 0.5904 NPC476990
Remote Similarity 0.5904 NPC27833
Remote Similarity 0.5904 NPC68650
Remote Similarity 0.5902 NPC233702
Remote Similarity 0.5899 NPC176226
Remote Similarity 0.5896 NPC246913
Remote Similarity 0.5896 NPC8761
Remote Similarity 0.5896 NPC44805
Remote Similarity 0.589 NPC197470
Remote Similarity 0.5889 NPC314358
Remote Similarity 0.5882 NPC222029
Remote Similarity 0.5882 NPC319320
Remote Similarity 0.5882 NPC287757
Remote Similarity 0.5877 NPC471155
Remote Similarity 0.5876 NPC155506
Remote Similarity 0.5876 NPC17698
Remote Similarity 0.5876 NPC477462
Remote Similarity 0.5876 NPC159767
Remote Similarity 0.5876 NPC279871
Remote Similarity 0.5876 NPC317725
Remote Similarity 0.5876 NPC326407

Drug Structure

External Identifiers

TTD   DIB015566
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  539.22
ALogP  -1.157
MLogP  3.22
XLogP  0.282
HDA  10
HBD  4
Rotatable Bonds  13
TPSA  165.27
RO5 Violation  0