Drug Information

Drug ID:  NPD5298
Drug Name:  
Molecular Formula:  C22H31N3O5S
Canonical SMILES:  CCOC(=O)[C@@H](N[C@H](C(=O)N1N=C(S[C@H]1C(=O)O)C(C)(C)C)C)CCc1ccccc1
Standard InCHI:  InChI=1S/C22H31N3O5S/c1-6-30-20(29)16(13-12-15-10-8-7-9-11-15)23-14(2)17(26)25-18(19(27)28)31-21(24-25)22(3,4)5/h7-11,14,16,18,23H,6,12-13H2,1-5H3,(H,27,28)/t14-,16-,18-/m0/s1
Standard InCHIKey:  FTYVYAGWBXTWTN-ZVZYQTTQSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5298

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 0.7667 NPC468984
Intermediate Similarity 0.7532 NPC105717
Intermediate Similarity 0.7372 NPC283783
Intermediate Similarity 0.7342 NPC286551
Intermediate Similarity 0.7226 NPC322878
Intermediate Similarity 0.7208 NPC161069
Intermediate Similarity 0.716 NPC317362
Intermediate Similarity 0.716 NPC318930
Intermediate Similarity 0.716 NPC326407
Intermediate Similarity 0.716 NPC317725
Intermediate Similarity 0.7153 NPC71684
Intermediate Similarity 0.7152 NPC13470
Intermediate Similarity 0.7143 NPC263493
Intermediate Similarity 0.7143 NPC269398
Intermediate Similarity 0.7124 NPC132636
Intermediate Similarity 0.7124 NPC89489
Intermediate Similarity 0.7115 NPC5620
Intermediate Similarity 0.7114 NPC300315
Intermediate Similarity 0.7025 NPC145113
Intermediate Similarity 0.7025 NPC138775
Intermediate Similarity 0.702 NPC246079
Intermediate Similarity 0.7013 NPC92784
Intermediate Similarity 0.7013 NPC470884
Intermediate Similarity 0.7013 NPC476133
Intermediate Similarity 0.7013 NPC178662
Intermediate Similarity 0.7013 NPC98424
Intermediate Similarity 0.7007 NPC222466
Intermediate Similarity 0.7006 NPC471680
Intermediate Similarity 0.7006 NPC315266
Intermediate Similarity 0.7006 NPC209509
Remote Similarity 0.6987 NPC139326
Remote Similarity 0.6985 NPC67043
Remote Similarity 0.6972 NPC197470
Remote Similarity 0.6966 NPC302169
Remote Similarity 0.6959 NPC101719
Remote Similarity 0.6948 NPC471264
Remote Similarity 0.6948 NPC68865
Remote Similarity 0.6948 NPC471265
Remote Similarity 0.6948 NPC127741
Remote Similarity 0.6943 NPC52748
Remote Similarity 0.6943 NPC476978
Remote Similarity 0.6937 NPC129666
Remote Similarity 0.6937 NPC2501
Remote Similarity 0.6918 NPC329761
Remote Similarity 0.6918 NPC225648
Remote Similarity 0.6894 NPC7817
Remote Similarity 0.6894 NPC475168
Remote Similarity 0.6879 NPC474584
Remote Similarity 0.6879 NPC197682
Remote Similarity 0.6875 NPC471820
Remote Similarity 0.6875 NPC471821
Remote Similarity 0.6859 NPC239762
Remote Similarity 0.6859 NPC163392
Remote Similarity 0.6854 NPC329731
Remote Similarity 0.6854 NPC4910
Remote Similarity 0.6835 NPC314388
Remote Similarity 0.6835 NPC315283
Remote Similarity 0.6824 NPC6975
Remote Similarity 0.6815 NPC168113
Remote Similarity 0.681 NPC122590
Remote Similarity 0.681 NPC473341
Remote Similarity 0.68 NPC136453
Remote Similarity 0.68 NPC477937
Remote Similarity 0.6792 NPC313867
Remote Similarity 0.6792 NPC316008
Remote Similarity 0.6772 NPC176226
Remote Similarity 0.6768 NPC470902
Remote Similarity 0.6766 NPC471527
Remote Similarity 0.6759 NPC470545
Remote Similarity 0.6759 NPC169328
Remote Similarity 0.6755 NPC152850
Remote Similarity 0.6755 NPC89923
Remote Similarity 0.6755 NPC105114
Remote Similarity 0.6755 NPC71933
Remote Similarity 0.6755 NPC239990
Remote Similarity 0.6752 NPC307357
Remote Similarity 0.6752 NPC46098
Remote Similarity 0.6752 NPC268841
Remote Similarity 0.675 NPC314358
Remote Similarity 0.675 NPC262077
Remote Similarity 0.6747 NPC197743
Remote Similarity 0.6747 NPC297145
Remote Similarity 0.674 NPC477526
Remote Similarity 0.6738 NPC319579
Remote Similarity 0.6735 NPC200964
Remote Similarity 0.6713 NPC276949
Remote Similarity 0.6713 NPC35850
Remote Similarity 0.6712 NPC470546
Remote Similarity 0.6712 NPC314992
Remote Similarity 0.6712 NPC310467
Remote Similarity 0.6711 NPC35996
Remote Similarity 0.6711 NPC473322
Remote Similarity 0.6711 NPC111428
Remote Similarity 0.671 NPC248283
Remote Similarity 0.6709 NPC469426
Remote Similarity 0.6709 NPC469427
Remote Similarity 0.6708 NPC135121
Remote Similarity 0.6707 NPC1390
Remote Similarity 0.6707 NPC62104
Remote Similarity 0.6691 NPC327481
Remote Similarity 0.669 NPC329011
Remote Similarity 0.669 NPC470544
Remote Similarity 0.6689 NPC202521
Remote Similarity 0.6687 NPC201244
Remote Similarity 0.6687 NPC477217
Remote Similarity 0.6667 NPC33742
Remote Similarity 0.6667 NPC22746
Remote Similarity 0.6667 NPC314835
Remote Similarity 0.6667 NPC240848
Remote Similarity 0.6647 NPC217804
Remote Similarity 0.6647 NPC210377
Remote Similarity 0.6647 NPC22883
Remote Similarity 0.6647 NPC5719
Remote Similarity 0.6646 NPC476259
Remote Similarity 0.6646 NPC162104
Remote Similarity 0.663 NPC184933
Remote Similarity 0.663 NPC59827
Remote Similarity 0.6627 NPC469903
Remote Similarity 0.6623 NPC157311
Remote Similarity 0.6623 NPC130309
Remote Similarity 0.6622 NPC476990
Remote Similarity 0.661 NPC153554
Remote Similarity 0.6608 NPC15068
Remote Similarity 0.6605 NPC311658
Remote Similarity 0.6594 NPC164859
Remote Similarity 0.6593 NPC324569
Remote Similarity 0.6581 NPC8761
Remote Similarity 0.6581 NPC44805
Remote Similarity 0.6575 NPC14672
Remote Similarity 0.6575 NPC315276
Remote Similarity 0.6575 NPC239357
Remote Similarity 0.6575 NPC2265
Remote Similarity 0.6575 NPC285926
Remote Similarity 0.657 NPC63040
Remote Similarity 0.6562 NPC77905
Remote Similarity 0.6545 NPC300443
Remote Similarity 0.6544 NPC322598
Remote Similarity 0.6536 NPC319766
Remote Similarity 0.6533 NPC252878
Remote Similarity 0.6532 NPC315388
Remote Similarity 0.6527 NPC473580
Remote Similarity 0.6524 NPC477527
Remote Similarity 0.6516 NPC255447
Remote Similarity 0.651 NPC190663
Remote Similarity 0.6503 NPC128237
Remote Similarity 0.6503 NPC83790
Remote Similarity 0.6497 NPC141050
Remote Similarity 0.649 NPC175726
Remote Similarity 0.649 NPC46427
Remote Similarity 0.649 NPC474082
Remote Similarity 0.6486 NPC237420
Remote Similarity 0.6471 NPC122493
Remote Similarity 0.6471 NPC293628
Remote Similarity 0.6471 NPC475544
Remote Similarity 0.6471 NPC10781
Remote Similarity 0.6471 NPC469902
Remote Similarity 0.6471 NPC469901
Remote Similarity 0.646 NPC57976
Remote Similarity 0.6453 NPC63931
Remote Similarity 0.645 NPC324850
Remote Similarity 0.6442 NPC314114
Remote Similarity 0.6442 NPC81026
Remote Similarity 0.6432 NPC165538
Remote Similarity 0.6424 NPC160493
Remote Similarity 0.6413 NPC122427
Remote Similarity 0.6405 NPC4974
Remote Similarity 0.64 NPC80150
Remote Similarity 0.6395 NPC471051
Remote Similarity 0.6395 NPC471052
Remote Similarity 0.6395 NPC471053
Remote Similarity 0.638 NPC266741
Remote Similarity 0.6377 NPC12730
Remote Similarity 0.6375 NPC77992
Remote Similarity 0.6374 NPC469243
Remote Similarity 0.6374 NPC299806
Remote Similarity 0.6364 NPC189908
Remote Similarity 0.6346 NPC200589
Remote Similarity 0.6337 NPC73655
Remote Similarity 0.6329 NPC287401
Remote Similarity 0.6324 NPC329961
Remote Similarity 0.6322 NPC290755
Remote Similarity 0.6322 NPC304074
Remote Similarity 0.6322 NPC471771
Remote Similarity 0.6308 NPC478005
Remote Similarity 0.6307 NPC46009
Remote Similarity 0.6299 NPC474847
Remote Similarity 0.6292 NPC477462
Remote Similarity 0.6287 NPC324081
Remote Similarity 0.6286 NPC209463
Remote Similarity 0.6282 NPC469666
Remote Similarity 0.6273 NPC477557
Remote Similarity 0.6273 NPC287358
Remote Similarity 0.6272 NPC39431
Remote Similarity 0.6268 NPC473418
Remote Similarity 0.6267 NPC220698
Remote Similarity 0.6266 NPC246913
Remote Similarity 0.6264 NPC223207
Remote Similarity 0.6257 NPC469900
Remote Similarity 0.625 NPC473000
Remote Similarity 0.625 NPC469904

Drug Structure

External Identifiers

TTD   DIB006271
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  449.20
ALogP  0.7972
MLogP  2.89
XLogP  5.051
HDA  8
HBD  2
Rotatable Bonds  18
TPSA  133.6
RO5 Violation  2