Drug Information

Drug ID:  NPD3893
Drug Name:  S-34109
Molecular Formula:  C20H21F4N3O4
Canonical SMILES:  NC[C@@H]1CN(C[C@H]1C(F)(F)F)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1
Standard InCHI:  InChI=1S/C20H21F4N3O4/c1-31-18-15-11(17(28)12(19(29)30)7-27(15)10-2-3-10)4-14(21)16(18)26-6-9(5-25)13(8-26)20(22,23)24/h4,7,9-10,13H,2-3,5-6,8,25H2,1H3,(H,29,30)/t9-,13-/m1/s1
Standard InCHIKey:  FNLVMYDBCGAHSS-NOZJJQNGSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3893

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 0.8687 NPC330683
High Similarity 0.8687 NPC329567
Intermediate Similarity 0.7526 NPC292265
Intermediate Similarity 0.7524 NPC138615
Intermediate Similarity 0.7524 NPC265642
Intermediate Similarity 0.7524 NPC218733
Intermediate Similarity 0.7524 NPC195787
Intermediate Similarity 0.7524 NPC132874
Intermediate Similarity 0.7524 NPC246140
Intermediate Similarity 0.7488 NPC478075
Intermediate Similarity 0.7413 NPC316141
Intermediate Similarity 0.74 NPC314659
Intermediate Similarity 0.735 NPC197335
Intermediate Similarity 0.7291 NPC87391
Intermediate Similarity 0.7268 NPC5630
Intermediate Similarity 0.7251 NPC469732
Intermediate Similarity 0.7217 NPC1464
Intermediate Similarity 0.7178 NPC270301
Intermediate Similarity 0.715 NPC22476
Intermediate Similarity 0.7128 NPC257763
Intermediate Similarity 0.7085 NPC318183
Intermediate Similarity 0.7078 NPC119722
Intermediate Similarity 0.707 NPC87714
Intermediate Similarity 0.7067 NPC203628
Intermediate Similarity 0.704 NPC222046
Intermediate Similarity 0.7028 NPC112937
Intermediate Similarity 0.7027 NPC126556
Intermediate Similarity 0.7014 NPC303214
Intermediate Similarity 0.701 NPC116096
Intermediate Similarity 0.701 NPC472163
Intermediate Similarity 0.7009 NPC232600
Remote Similarity 0.6991 NPC475147
Remote Similarity 0.6986 NPC269449
Remote Similarity 0.6923 NPC470481
Remote Similarity 0.6923 NPC470482
Remote Similarity 0.6923 NPC127996
Remote Similarity 0.6909 NPC474366
Remote Similarity 0.6904 NPC93653
Remote Similarity 0.6886 NPC115588
Remote Similarity 0.6886 NPC19175
Remote Similarity 0.6869 NPC100863
Remote Similarity 0.6864 NPC475133
Remote Similarity 0.6857 NPC474059
Remote Similarity 0.6853 NPC301163
Remote Similarity 0.6849 NPC212123
Remote Similarity 0.6839 NPC241392
Remote Similarity 0.6822 NPC41488
Remote Similarity 0.6816 NPC30749
Remote Similarity 0.6814 NPC8467
Remote Similarity 0.6812 NPC122886
Remote Similarity 0.68 NPC195636
Remote Similarity 0.6794 NPC262725
Remote Similarity 0.678 NPC301501
Remote Similarity 0.678 NPC151171
Remote Similarity 0.677 NPC184408
Remote Similarity 0.677 NPC77777
Remote Similarity 0.6766 NPC291173
Remote Similarity 0.6756 NPC234772
Remote Similarity 0.6727 NPC477161
Remote Similarity 0.6715 NPC85613
Remote Similarity 0.6715 NPC5167
Remote Similarity 0.6711 NPC176113
Remote Similarity 0.6711 NPC476069
Remote Similarity 0.6709 NPC139373
Remote Similarity 0.67 NPC293458
Remote Similarity 0.6699 NPC97584
Remote Similarity 0.6696 NPC305542
Remote Similarity 0.6695 NPC223242
Remote Similarity 0.6695 NPC154922
Remote Similarity 0.6695 NPC469451
Remote Similarity 0.6682 NPC21425
Remote Similarity 0.6681 NPC128476
Remote Similarity 0.6681 NPC7560
Remote Similarity 0.6681 NPC471513
Remote Similarity 0.6681 NPC469450
Remote Similarity 0.6667 NPC114468
Remote Similarity 0.6667 NPC475609
Remote Similarity 0.6667 NPC316282
Remote Similarity 0.6667 NPC288110
Remote Similarity 0.6652 NPC274640
Remote Similarity 0.6639 NPC329932
Remote Similarity 0.6637 NPC189661
Remote Similarity 0.6637 NPC148391
Remote Similarity 0.6635 NPC283810
Remote Similarity 0.6634 NPC299582
Remote Similarity 0.6625 NPC469452
Remote Similarity 0.6624 NPC477397
Remote Similarity 0.6609 NPC13249
Remote Similarity 0.6609 NPC470480
Remote Similarity 0.6593 NPC39500
Remote Similarity 0.6589 NPC1820
Remote Similarity 0.6578 NPC218303
Remote Similarity 0.6567 NPC285254
Remote Similarity 0.6564 NPC2905
Remote Similarity 0.6556 NPC113455
Remote Similarity 0.655 NPC123241
Remote Similarity 0.655 NPC134702
Remote Similarity 0.655 NPC87560
Remote Similarity 0.6542 NPC45389
Remote Similarity 0.6537 NPC76478
Remote Similarity 0.6537 NPC118189
Remote Similarity 0.6533 NPC25961
Remote Similarity 0.6532 NPC163829
Remote Similarity 0.6532 NPC268077
Remote Similarity 0.6527 NPC131977
Remote Similarity 0.6526 NPC14994
Remote Similarity 0.6526 NPC473815
Remote Similarity 0.6513 NPC160113
Remote Similarity 0.6513 NPC476220
Remote Similarity 0.6509 NPC144452
Remote Similarity 0.6502 NPC208522
Remote Similarity 0.6498 NPC198401
Remote Similarity 0.6498 NPC469816
Remote Similarity 0.6498 NPC469815
Remote Similarity 0.6497 NPC144691
Remote Similarity 0.6491 NPC118228
Remote Similarity 0.6488 NPC477395
Remote Similarity 0.6488 NPC167724
Remote Similarity 0.6488 NPC224970
Remote Similarity 0.6488 NPC223595
Remote Similarity 0.6486 NPC41216
Remote Similarity 0.6486 NPC207971
Remote Similarity 0.6484 NPC71124
Remote Similarity 0.6478 NPC182853
Remote Similarity 0.6478 NPC195120
Remote Similarity 0.6476 NPC98416
Remote Similarity 0.6475 NPC120239
Remote Similarity 0.6468 NPC473458
Remote Similarity 0.6468 NPC170333
Remote Similarity 0.6465 NPC314223
Remote Similarity 0.6459 NPC127082
Remote Similarity 0.6459 NPC186669
Remote Similarity 0.6458 NPC314702
Remote Similarity 0.6452 NPC203972
Remote Similarity 0.6447 NPC268223
Remote Similarity 0.6444 NPC285192
Remote Similarity 0.6439 NPC472115
Remote Similarity 0.6439 NPC472114
Remote Similarity 0.6438 NPC161804
Remote Similarity 0.6436 NPC193410
Remote Similarity 0.6436 NPC36495
Remote Similarity 0.6435 NPC28510
Remote Similarity 0.6435 NPC25401
Remote Similarity 0.6429 NPC158551
Remote Similarity 0.6426 NPC476436
Remote Similarity 0.6425 NPC138830
Remote Similarity 0.6422 NPC230313
Remote Similarity 0.6422 NPC243626
Remote Similarity 0.6422 NPC118154
Remote Similarity 0.6422 NPC157983
Remote Similarity 0.642 NPC469722
Remote Similarity 0.6416 NPC477160
Remote Similarity 0.641 NPC51388
Remote Similarity 0.6408 NPC33507
Remote Similarity 0.6406 NPC319645
Remote Similarity 0.6405 NPC476258
Remote Similarity 0.6405 NPC304837
Remote Similarity 0.6404 NPC248117
Remote Similarity 0.64 NPC321428
Remote Similarity 0.6398 NPC166169
Remote Similarity 0.6398 NPC478078
Remote Similarity 0.6394 NPC73280
Remote Similarity 0.6393 NPC125924
Remote Similarity 0.6386 NPC61013
Remote Similarity 0.6385 NPC302235
Remote Similarity 0.6384 NPC133156
Remote Similarity 0.6383 NPC231924
Remote Similarity 0.638 NPC90358
Remote Similarity 0.638 NPC107828
Remote Similarity 0.6379 NPC475844
Remote Similarity 0.6376 NPC94499
Remote Similarity 0.6375 NPC39370
Remote Similarity 0.6371 NPC194740
Remote Similarity 0.6367 NPC477393
Remote Similarity 0.6364 NPC470021
Remote Similarity 0.6364 NPC471197
Remote Similarity 0.636 NPC49547
Remote Similarity 0.636 NPC185172
Remote Similarity 0.636 NPC187501
Remote Similarity 0.6359 NPC127362
Remote Similarity 0.6351 NPC99043
Remote Similarity 0.6351 NPC218594
Remote Similarity 0.6348 NPC314817
Remote Similarity 0.6348 NPC66191
Remote Similarity 0.6348 NPC316297
Remote Similarity 0.6343 NPC162694
Remote Similarity 0.634 NPC43477
Remote Similarity 0.6338 NPC159963
Remote Similarity 0.6336 NPC471198
Remote Similarity 0.633 NPC206109
Remote Similarity 0.633 NPC226708
Remote Similarity 0.633 NPC114039
Remote Similarity 0.6327 NPC198160
Remote Similarity 0.6327 NPC297322
Remote Similarity 0.6323 NPC136573
Remote Similarity 0.6323 NPC176371
Remote Similarity 0.6321 NPC70092
Remote Similarity 0.632 NPC476161
Remote Similarity 0.6318 NPC470023
Remote Similarity 0.6318 NPC474688

Drug Structure

External Identifiers

TTD   DIB016865
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  443.15
ALogP  -1.1537
MLogP  2.45
XLogP  3.043
HDA  6
HBD  2
Rotatable Bonds  13
TPSA  96.1
RO5 Violation  0