Drug Information

Drug ID:  NPD6495
Drug Name:  
Molecular Formula:  C26H25NO5S
Canonical SMILES:  OC(=O)[C@@](Oc1ccccc1)(Cc1ccc(cc1)OCCc1nc(oc1C)c1cccs1)C
Standard InCHI:  InChI=1S/C26H25NO5S/c1-18-22(27-24(31-18)23-9-6-16-33-23)14-15-30-20-12-10-19(11-13-20)17-26(2,25(28)29)32-21-7-4-3-5-8-21/h3-13,16H,14-15,17H2,1-2H3,(H,28,29)/t26-/m0/s1
Standard InCHIKey:  KWSPYUOBNIMILB-SANMLTNESA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6495

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 0.7238 NPC314633
Intermediate Similarity 0.7115 NPC165964
Intermediate Similarity 0.7056 NPC477589
Intermediate Similarity 0.7056 NPC477587
Intermediate Similarity 0.7048 NPC315411
Intermediate Similarity 0.7 NPC477586
Intermediate Similarity 0.7 NPC477588
Intermediate Similarity 0.7 NPC477590
Intermediate Similarity 0.7 NPC477585
Remote Similarity 0.6996 NPC58209
Remote Similarity 0.6969 NPC161801
Remote Similarity 0.6962 NPC251036
Remote Similarity 0.6934 NPC315061
Remote Similarity 0.6905 NPC475844
Remote Similarity 0.6888 NPC131885
Remote Similarity 0.6885 NPC205372
Remote Similarity 0.6851 NPC472286
Remote Similarity 0.6851 NPC472287
Remote Similarity 0.685 NPC160100
Remote Similarity 0.6835 NPC475350
Remote Similarity 0.6835 NPC145178
Remote Similarity 0.6835 NPC14877
Remote Similarity 0.6827 NPC196718
Remote Similarity 0.6814 NPC238242
Remote Similarity 0.6811 NPC166712
Remote Similarity 0.6784 NPC208364
Remote Similarity 0.6774 NPC274640
Remote Similarity 0.6773 NPC34770
Remote Similarity 0.676 NPC102593
Remote Similarity 0.675 NPC38237
Remote Similarity 0.6736 NPC269367
Remote Similarity 0.6734 NPC140296
Remote Similarity 0.6721 NPC97746
Remote Similarity 0.6719 NPC188400
Remote Similarity 0.6719 NPC316224
Remote Similarity 0.6707 NPC478141
Remote Similarity 0.6692 NPC258048
Remote Similarity 0.668 NPC173250
Remote Similarity 0.668 NPC184408
Remote Similarity 0.6667 NPC230403
Remote Similarity 0.6655 NPC196449
Remote Similarity 0.6655 NPC314222
Remote Similarity 0.6653 NPC298436
Remote Similarity 0.664 NPC194740
Remote Similarity 0.664 NPC144452
Remote Similarity 0.6639 NPC146418
Remote Similarity 0.6637 NPC286195
Remote Similarity 0.663 NPC101312
Remote Similarity 0.6626 NPC16066
Remote Similarity 0.6616 NPC475301
Remote Similarity 0.6616 NPC85879
Remote Similarity 0.6616 NPC53255
Remote Similarity 0.6616 NPC326930
Remote Similarity 0.661 NPC470900
Remote Similarity 0.6592 NPC230683
Remote Similarity 0.6591 NPC13603
Remote Similarity 0.659 NPC203373
Remote Similarity 0.6587 NPC474688
Remote Similarity 0.6584 NPC232225
Remote Similarity 0.6584 NPC39500
Remote Similarity 0.6579 NPC185197
Remote Similarity 0.6579 NPC473833
Remote Similarity 0.6565 NPC313587
Remote Similarity 0.6565 NPC316110
Remote Similarity 0.6565 NPC315893
Remote Similarity 0.6559 NPC54066
Remote Similarity 0.6553 NPC472284
Remote Similarity 0.6545 NPC174576
Remote Similarity 0.6542 NPC321428
Remote Similarity 0.6541 NPC472436
Remote Similarity 0.6537 NPC168922
Remote Similarity 0.653 NPC209981
Remote Similarity 0.653 NPC328928
Remote Similarity 0.6528 NPC120513
Remote Similarity 0.6522 NPC217176
Remote Similarity 0.652 NPC313966
Remote Similarity 0.652 NPC314254
Remote Similarity 0.6502 NPC87413
Remote Similarity 0.6498 NPC470785
Remote Similarity 0.6496 NPC475196
Remote Similarity 0.6492 NPC323969
Remote Similarity 0.6492 NPC128115
Remote Similarity 0.6492 NPC225279
Remote Similarity 0.6491 NPC472435
Remote Similarity 0.6486 NPC124300
Remote Similarity 0.6486 NPC172355
Remote Similarity 0.6485 NPC317572
Remote Similarity 0.648 NPC51388
Remote Similarity 0.6479 NPC129897
Remote Similarity 0.6478 NPC216507
Remote Similarity 0.6478 NPC470901
Remote Similarity 0.6475 NPC475533
Remote Similarity 0.6475 NPC474428
Remote Similarity 0.6468 NPC471978
Remote Similarity 0.6466 NPC144381
Remote Similarity 0.6462 NPC291609
Remote Similarity 0.6459 NPC184680
Remote Similarity 0.6458 NPC471979
Remote Similarity 0.6454 NPC179287
Remote Similarity 0.6452 NPC208084
Remote Similarity 0.645 NPC475315
Remote Similarity 0.645 NPC324619
Remote Similarity 0.6439 NPC473188
Remote Similarity 0.6437 NPC472434
Remote Similarity 0.6437 NPC312645
Remote Similarity 0.6434 NPC187501
Remote Similarity 0.6431 NPC477516
Remote Similarity 0.6423 NPC146976
Remote Similarity 0.6423 NPC118228
Remote Similarity 0.6414 NPC94842
Remote Similarity 0.6412 NPC72715
Remote Similarity 0.6412 NPC310618
Remote Similarity 0.6407 NPC194040
Remote Similarity 0.6406 NPC329631
Remote Similarity 0.6405 NPC4687
Remote Similarity 0.6404 NPC318068
Remote Similarity 0.6403 NPC115282
Remote Similarity 0.6393 NPC219664
Remote Similarity 0.6392 NPC474701
Remote Similarity 0.6391 NPC320394
Remote Similarity 0.639 NPC257511
Remote Similarity 0.6388 NPC1608
Remote Similarity 0.6386 NPC288987
Remote Similarity 0.6385 NPC49672
Remote Similarity 0.6382 NPC324361
Remote Similarity 0.6382 NPC236668
Remote Similarity 0.6381 NPC208898
Remote Similarity 0.6371 NPC470784
Remote Similarity 0.6371 NPC474183
Remote Similarity 0.636 NPC174760
Remote Similarity 0.6356 NPC50562
Remote Similarity 0.6345 NPC309919
Remote Similarity 0.6345 NPC314270
Remote Similarity 0.6341 NPC203168
Remote Similarity 0.6337 NPC470042
Remote Similarity 0.6337 NPC227824
Remote Similarity 0.6336 NPC75179
Remote Similarity 0.6335 NPC198503
Remote Similarity 0.6332 NPC249662
Remote Similarity 0.6332 NPC15801
Remote Similarity 0.6332 NPC222592
Remote Similarity 0.6332 NPC168486
Remote Similarity 0.6331 NPC67658
Remote Similarity 0.6322 NPC148889
Remote Similarity 0.632 NPC313804
Remote Similarity 0.632 NPC315804
Remote Similarity 0.6318 NPC220408
Remote Similarity 0.6318 NPC39370
Remote Similarity 0.6318 NPC18487
Remote Similarity 0.6316 NPC89508
Remote Similarity 0.6316 NPC151781
Remote Similarity 0.6316 NPC316181
Remote Similarity 0.6316 NPC74562
Remote Similarity 0.6316 NPC67401
Remote Similarity 0.6314 NPC475190
Remote Similarity 0.6311 NPC470280
Remote Similarity 0.6311 NPC39679
Remote Similarity 0.6305 NPC169402
Remote Similarity 0.6304 NPC473186
Remote Similarity 0.6295 NPC150239
Remote Similarity 0.6293 NPC241025
Remote Similarity 0.6293 NPC473187
Remote Similarity 0.6293 NPC295158
Remote Similarity 0.629 NPC477979
Remote Similarity 0.6283 NPC472589
Remote Similarity 0.628 NPC303658
Remote Similarity 0.6279 NPC323198
Remote Similarity 0.6279 NPC323752
Remote Similarity 0.6275 NPC186351
Remote Similarity 0.6271 NPC165538
Remote Similarity 0.6271 NPC469961
Remote Similarity 0.627 NPC280799
Remote Similarity 0.627 NPC249583
Remote Similarity 0.6269 NPC471015
Remote Similarity 0.6269 NPC472588
Remote Similarity 0.6265 NPC260434
Remote Similarity 0.6255 NPC122427
Remote Similarity 0.6255 NPC168209
Remote Similarity 0.625 NPC180668
Remote Similarity 0.625 NPC471013
Remote Similarity 0.625 NPC148896
Remote Similarity 0.6245 NPC279401
Remote Similarity 0.6245 NPC216612
Remote Similarity 0.6245 NPC79293
Remote Similarity 0.624 NPC223189
Remote Similarity 0.624 NPC471004
Remote Similarity 0.624 NPC246658
Remote Similarity 0.623 NPC300156
Remote Similarity 0.6225 NPC116238
Remote Similarity 0.6217 NPC10904
Remote Similarity 0.6217 NPC51854
Remote Similarity 0.6216 NPC141053
Remote Similarity 0.6215 NPC247803
Remote Similarity 0.6214 NPC75498
Remote Similarity 0.6207 NPC240384
Remote Similarity 0.6206 NPC121069
Remote Similarity 0.6204 NPC152620
Remote Similarity 0.62 NPC322064
Remote Similarity 0.6198 NPC470586
Remote Similarity 0.6197 NPC149571

Drug Structure

External Identifiers

TTD   DIB011731
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9890585
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  463.15
ALogP  0.5274
MLogP  3.55
XLogP  6.86
HDA  3
HBD  1
Rotatable Bonds  13
TPSA  110.03
RO5 Violation  1