Drug Information

Drug ID:  NPD4394
Drug Name:  
Molecular Formula:  C21H21F3N2O5
Canonical SMILES:  OC(=O)[C@H](Cc1ccc(cc1)OCCN(c1nc2c(o1)cccc2)C)OCC(F)(F)F
Standard InCHI:  InChI=1S/C21H21F3N2O5/c1-26(20-25-16-4-2-3-5-17(16)31-20)10-11-29-15-8-6-14(7-9-15)12-18(19(27)28)30-13-21(22,23)24/h2-9,18H,10-13H2,1H3,(H,27,28)/t18-/m0/s1
Standard InCHIKey:  IRAAJHYKQDFNFO-SFHVURJKSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4394

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 0.7386 NPC477587
Intermediate Similarity 0.7386 NPC477589
Intermediate Similarity 0.7325 NPC477586
Intermediate Similarity 0.7325 NPC477590
Intermediate Similarity 0.7325 NPC477588
Intermediate Similarity 0.7325 NPC477585
Intermediate Similarity 0.7269 NPC472286
Intermediate Similarity 0.7269 NPC472287
Intermediate Similarity 0.723 NPC286195
Intermediate Similarity 0.7218 NPC161801
Intermediate Similarity 0.7215 NPC314633
Intermediate Similarity 0.7085 NPC475844
Intermediate Similarity 0.7085 NPC230403
Intermediate Similarity 0.7039 NPC146418
Intermediate Similarity 0.7024 NPC165964
Intermediate Similarity 0.7008 NPC196718
Remote Similarity 0.696 NPC472284
Remote Similarity 0.6955 NPC194740
Remote Similarity 0.6951 NPC208898
Remote Similarity 0.6946 NPC54066
Remote Similarity 0.6939 NPC102593
Remote Similarity 0.6936 NPC38237
Remote Similarity 0.6936 NPC474428
Remote Similarity 0.6914 NPC257851
Remote Similarity 0.6892 NPC316224
Remote Similarity 0.6885 NPC274640
Remote Similarity 0.6875 NPC128115
Remote Similarity 0.6862 NPC184408
Remote Similarity 0.6856 NPC220408
Remote Similarity 0.6853 NPC124300
Remote Similarity 0.6849 NPC62995
Remote Similarity 0.6838 NPC58209
Remote Similarity 0.6835 NPC324361
Remote Similarity 0.6829 NPC474688
Remote Similarity 0.6827 NPC184680
Remote Similarity 0.6825 NPC291609
Remote Similarity 0.6818 NPC144452
Remote Similarity 0.6815 NPC314222
Remote Similarity 0.6815 NPC196449
Remote Similarity 0.6814 NPC469961
Remote Similarity 0.6809 NPC314882
Remote Similarity 0.6805 NPC323969
Remote Similarity 0.68 NPC470785
Remote Similarity 0.6795 NPC258048
Remote Similarity 0.6795 NPC321428
Remote Similarity 0.6776 NPC186351
Remote Similarity 0.6774 NPC323752
Remote Similarity 0.6774 NPC323198
Remote Similarity 0.6774 NPC329631
Remote Similarity 0.6772 NPC310618
Remote Similarity 0.6765 NPC39500
Remote Similarity 0.6751 NPC242923
Remote Similarity 0.6748 NPC471762
Remote Similarity 0.6736 NPC50562
Remote Similarity 0.6736 NPC225279
Remote Similarity 0.6722 NPC131885
Remote Similarity 0.6722 NPC174576
Remote Similarity 0.6721 NPC205372
Remote Similarity 0.6718 NPC472435
Remote Similarity 0.6708 NPC67658
Remote Similarity 0.6707 NPC187145
Remote Similarity 0.6705 NPC129897
Remote Similarity 0.6696 NPC241025
Remote Similarity 0.6695 NPC74562
Remote Similarity 0.6695 NPC151781
Remote Similarity 0.6695 NPC316181
Remote Similarity 0.6694 NPC313804
Remote Similarity 0.6694 NPC315804
Remote Similarity 0.6694 NPC471615
Remote Similarity 0.6693 NPC160100
Remote Similarity 0.6681 NPC187501
Remote Similarity 0.6681 NPC280638
Remote Similarity 0.668 NPC66777
Remote Similarity 0.668 NPC478141
Remote Similarity 0.6679 NPC470042
Remote Similarity 0.6667 NPC470784
Remote Similarity 0.6667 NPC474183
Remote Similarity 0.6667 NPC473186
Remote Similarity 0.6667 NPC477979
Remote Similarity 0.6654 NPC166712
Remote Similarity 0.6653 NPC51388
Remote Similarity 0.6653 NPC243850
Remote Similarity 0.6653 NPC314270
Remote Similarity 0.6652 NPC144381
Remote Similarity 0.6641 NPC472436
Remote Similarity 0.664 NPC157931
Remote Similarity 0.6629 NPC209981
Remote Similarity 0.6628 NPC51854
Remote Similarity 0.6627 NPC474701
Remote Similarity 0.6626 NPC168209
Remote Similarity 0.6626 NPC308906
Remote Similarity 0.6626 NPC179287
Remote Similarity 0.6626 NPC208084
Remote Similarity 0.6625 NPC236668
Remote Similarity 0.6622 NPC295158
Remote Similarity 0.6614 NPC34770
Remote Similarity 0.6614 NPC148889
Remote Similarity 0.6614 NPC39370
Remote Similarity 0.6612 NPC216612
Remote Similarity 0.6612 NPC312645
Remote Similarity 0.6611 NPC87413
Remote Similarity 0.6602 NPC181081
Remote Similarity 0.6598 NPC146976
Remote Similarity 0.6598 NPC118228
Remote Similarity 0.6589 NPC9729
Remote Similarity 0.6584 NPC303658
Remote Similarity 0.6581 NPC470586
Remote Similarity 0.6578 NPC478006
Remote Similarity 0.6576 NPC72715
Remote Similarity 0.6575 NPC41501
Remote Similarity 0.6574 NPC284888
Remote Similarity 0.6574 NPC220852
Remote Similarity 0.6573 NPC140296
Remote Similarity 0.6569 NPC269367
Remote Similarity 0.6565 NPC318068
Remote Similarity 0.6562 NPC188400
Remote Similarity 0.656 NPC160666
Remote Similarity 0.656 NPC260434
Remote Similarity 0.6559 NPC97746
Remote Similarity 0.6557 NPC288987
Remote Similarity 0.6554 NPC315467
Remote Similarity 0.6545 NPC175150
Remote Similarity 0.6545 NPC243633
Remote Similarity 0.6537 NPC472434
Remote Similarity 0.6532 NPC24370
Remote Similarity 0.6532 NPC319232
Remote Similarity 0.653 NPC478009
Remote Similarity 0.6528 NPC282346
Remote Similarity 0.6527 NPC326930
Remote Similarity 0.6527 NPC85879
Remote Similarity 0.6527 NPC475301
Remote Similarity 0.6527 NPC53255
Remote Similarity 0.6525 NPC475774
Remote Similarity 0.6513 NPC4687
Remote Similarity 0.6508 NPC172222
Remote Similarity 0.6506 NPC304307
Remote Similarity 0.6506 NPC118559
Remote Similarity 0.6506 NPC124920
Remote Similarity 0.6506 NPC34580
Remote Similarity 0.6504 NPC328928
Remote Similarity 0.6502 NPC13603
Remote Similarity 0.6502 NPC322064
Remote Similarity 0.6498 NPC208364
Remote Similarity 0.6496 NPC15801
Remote Similarity 0.6496 NPC285343
Remote Similarity 0.6494 NPC475190
Remote Similarity 0.6492 NPC125597
Remote Similarity 0.649 NPC298436
Remote Similarity 0.6488 NPC89508
Remote Similarity 0.6486 NPC472068
Remote Similarity 0.6483 NPC295898
Remote Similarity 0.648 NPC100547
Remote Similarity 0.6479 NPC152620
Remote Similarity 0.6475 NPC67401
Remote Similarity 0.6464 NPC303374
Remote Similarity 0.6463 NPC174760
Remote Similarity 0.6461 NPC16066
Remote Similarity 0.646 NPC172355
Remote Similarity 0.6457 NPC272549
Remote Similarity 0.6456 NPC317572
Remote Similarity 0.6455 NPC314056
Remote Similarity 0.6454 NPC223409
Remote Similarity 0.6454 NPC95240
Remote Similarity 0.6454 NPC322135
Remote Similarity 0.6449 NPC197141
Remote Similarity 0.6447 NPC194040
Remote Similarity 0.6444 NPC193238
Remote Similarity 0.6444 NPC475685
Remote Similarity 0.644 NPC244536
Remote Similarity 0.644 NPC261251
Remote Similarity 0.6437 NPC203373
Remote Similarity 0.6434 NPC288349
Remote Similarity 0.6434 NPC477795
Remote Similarity 0.6434 NPC477796
Remote Similarity 0.6434 NPC477805
Remote Similarity 0.6434 NPC477806
Remote Similarity 0.6432 NPC219664
Remote Similarity 0.6431 NPC227824
Remote Similarity 0.6429 NPC473833
Remote Similarity 0.6429 NPC315631
Remote Similarity 0.6429 NPC14288
Remote Similarity 0.642 NPC232225
Remote Similarity 0.6417 NPC39679
Remote Similarity 0.6417 NPC182222
Remote Similarity 0.6417 NPC470280
Remote Similarity 0.6417 NPC287208
Remote Similarity 0.6412 NPC137353
Remote Similarity 0.641 NPC478011
Remote Similarity 0.6409 NPC314861
Remote Similarity 0.6409 NPC208522
Remote Similarity 0.6408 NPC169402
Remote Similarity 0.6408 NPC293151
Remote Similarity 0.6407 NPC478010
Remote Similarity 0.6406 NPC82472
Remote Similarity 0.6403 NPC321592
Remote Similarity 0.6403 NPC49547
Remote Similarity 0.6403 NPC54803
Remote Similarity 0.6402 NPC300156
Remote Similarity 0.64 NPC470018
Remote Similarity 0.64 NPC214142

Drug Structure

External Identifiers

TTD   DIB014466
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9845965
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  438.14
ALogP  0.4516
MLogP  2.67
XLogP  4.892
HDA  5
HBD  1
Rotatable Bonds  16
TPSA  85.03
RO5 Violation  1