Drug Information

Drug ID:  NPD5861
Drug Name:  
Molecular Formula:  C24H24F3N5O3
Canonical SMILES:  Cc1cc(cc2c1C(=O)N(C2)Cc1ccc(cc1)OC(F)(F)F)c1onc(n1)CN1CCNCC1
Standard InCHI:  InChI=1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3
Standard InCHIKey:  IPCYZQQFECEHLI-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5861

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 0.7468 NPC471615
Intermediate Similarity 0.7447 NPC471762
Intermediate Similarity 0.7331 NPC157931
Intermediate Similarity 0.73 NPC66777
Intermediate Similarity 0.7113 NPC257851
Intermediate Similarity 0.7094 NPC305984
Intermediate Similarity 0.7076 NPC323969
Remote Similarity 0.6969 NPC303374
Remote Similarity 0.6942 NPC194740
Remote Similarity 0.6855 NPC101350
Remote Similarity 0.6853 NPC243850
Remote Similarity 0.6849 NPC303658
Remote Similarity 0.6838 NPC470020
Remote Similarity 0.6815 NPC235685
Remote Similarity 0.6811 NPC51854
Remote Similarity 0.6805 NPC220851
Remote Similarity 0.6803 NPC315822
Remote Similarity 0.6802 NPC253675
Remote Similarity 0.6802 NPC208898
Remote Similarity 0.6797 NPC244543
Remote Similarity 0.6772 NPC9729
Remote Similarity 0.6762 NPC187145
Remote Similarity 0.6737 NPC242923
Remote Similarity 0.6721 NPC49547
Remote Similarity 0.6721 NPC470018
Remote Similarity 0.6709 NPC249583
Remote Similarity 0.6709 NPC4687
Remote Similarity 0.6707 NPC470017
Remote Similarity 0.668 NPC48317
Remote Similarity 0.6667 NPC39370
Remote Similarity 0.6667 NPC280638
Remote Similarity 0.6654 NPC63109
Remote Similarity 0.6653 NPC472099
Remote Similarity 0.6653 NPC473186
Remote Similarity 0.6639 NPC473041
Remote Similarity 0.6639 NPC467439
Remote Similarity 0.6627 NPC329631
Remote Similarity 0.6626 NPC74575
Remote Similarity 0.6625 NPC322064
Remote Similarity 0.6614 NPC470022
Remote Similarity 0.6614 NPC184680
Remote Similarity 0.6612 NPC308906
Remote Similarity 0.6598 NPC144452
Remote Similarity 0.6597 NPC87413
Remote Similarity 0.6596 NPC300156
Remote Similarity 0.6596 NPC45190
Remote Similarity 0.6589 NPC67401
Remote Similarity 0.6587 NPC470784
Remote Similarity 0.6587 NPC131486
Remote Similarity 0.6587 NPC470785
Remote Similarity 0.6584 NPC225279
Remote Similarity 0.6569 NPC308137
Remote Similarity 0.6569 NPC264176
Remote Similarity 0.6569 NPC310211
Remote Similarity 0.6559 NPC478078
Remote Similarity 0.6557 NPC198503
Remote Similarity 0.6557 NPC280799
Remote Similarity 0.6556 NPC274982
Remote Similarity 0.6556 NPC148183
Remote Similarity 0.6556 NPC152768
Remote Similarity 0.6555 NPC471304
Remote Similarity 0.6552 NPC478083
Remote Similarity 0.6549 NPC75179
Remote Similarity 0.6546 NPC474688
Remote Similarity 0.6545 NPC35761
Remote Similarity 0.6545 NPC21638
Remote Similarity 0.6542 NPC207866
Remote Similarity 0.6542 NPC236668
Remote Similarity 0.6529 NPC169402
Remote Similarity 0.6523 NPC208522
Remote Similarity 0.6516 NPC150239
Remote Similarity 0.6515 NPC146976
Remote Similarity 0.6515 NPC116238
Remote Similarity 0.6515 NPC50562
Remote Similarity 0.6504 NPC122436
Remote Similarity 0.6502 NPC96321
Remote Similarity 0.65 NPC472098
Remote Similarity 0.6498 NPC270918
Remote Similarity 0.6492 NPC323244
Remote Similarity 0.6488 NPC67658
Remote Similarity 0.6468 NPC295898
Remote Similarity 0.6466 NPC274640
Remote Similarity 0.6466 NPC311906
Remote Similarity 0.6466 NPC237978
Remote Similarity 0.6463 NPC210434
Remote Similarity 0.6462 NPC133609
Remote Similarity 0.6461 NPC471197
Remote Similarity 0.6459 NPC81939
Remote Similarity 0.6454 NPC132329
Remote Similarity 0.6449 NPC272174
Remote Similarity 0.6448 NPC63971
Remote Similarity 0.6448 NPC91868
Remote Similarity 0.6445 NPC473540
Remote Similarity 0.6445 NPC295452
Remote Similarity 0.6445 NPC171393
Remote Similarity 0.6445 NPC478081
Remote Similarity 0.6444 NPC174758
Remote Similarity 0.6444 NPC470205
Remote Similarity 0.6439 NPC74619
Remote Similarity 0.6438 NPC100863
Remote Similarity 0.6437 NPC189079
Remote Similarity 0.6434 NPC471198
Remote Similarity 0.6434 NPC247803
Remote Similarity 0.6434 NPC46561
Remote Similarity 0.6434 NPC475666
Remote Similarity 0.6429 NPC471155
Remote Similarity 0.6423 NPC17305
Remote Similarity 0.6418 NPC315467
Remote Similarity 0.6414 NPC160666
Remote Similarity 0.6408 NPC168209
Remote Similarity 0.6408 NPC269270
Remote Similarity 0.6408 NPC208084
Remote Similarity 0.6406 NPC477066
Remote Similarity 0.6405 NPC39500
Remote Similarity 0.6402 NPC39679
Remote Similarity 0.6402 NPC270241
Remote Similarity 0.6402 NPC285192
Remote Similarity 0.6394 NPC478009
Remote Similarity 0.639 NPC187501
Remote Similarity 0.6389 NPC328924
Remote Similarity 0.6389 NPC196718
Remote Similarity 0.6387 NPC225400
Remote Similarity 0.6383 NPC329747
Remote Similarity 0.6382 NPC14686
Remote Similarity 0.6382 NPC174760
Remote Similarity 0.6381 NPC477067
Remote Similarity 0.6381 NPC478082
Remote Similarity 0.6379 NPC198401
Remote Similarity 0.6378 NPC473187
Remote Similarity 0.6375 NPC24019
Remote Similarity 0.6375 NPC61038
Remote Similarity 0.6375 NPC278525
Remote Similarity 0.6375 NPC115595
Remote Similarity 0.6371 NPC322482
Remote Similarity 0.6371 NPC130570
Remote Similarity 0.6367 NPC248601
Remote Similarity 0.6364 NPC22481
Remote Similarity 0.6364 NPC110182
Remote Similarity 0.6364 NPC471603
Remote Similarity 0.636 NPC470786
Remote Similarity 0.636 NPC472538
Remote Similarity 0.6357 NPC142385
Remote Similarity 0.6356 NPC271792
Remote Similarity 0.6356 NPC474896
Remote Similarity 0.6356 NPC60621
Remote Similarity 0.6353 NPC184225
Remote Similarity 0.6353 NPC191489
Remote Similarity 0.635 NPC314882
Remote Similarity 0.6349 NPC260434
Remote Similarity 0.6346 NPC17437
Remote Similarity 0.6342 NPC475844
Remote Similarity 0.6341 NPC288987
Remote Similarity 0.6337 NPC77101
Remote Similarity 0.6337 NPC471080
Remote Similarity 0.6337 NPC469592
Remote Similarity 0.6336 NPC137353
Remote Similarity 0.6333 NPC82548
Remote Similarity 0.6331 NPC243633
Remote Similarity 0.6331 NPC175150
Remote Similarity 0.6331 NPC31097
Remote Similarity 0.6328 NPC474183
Remote Similarity 0.6327 NPC244425
Remote Similarity 0.6327 NPC15384
Remote Similarity 0.6324 NPC102593
Remote Similarity 0.6322 NPC208284
Remote Similarity 0.6318 NPC72905
Remote Similarity 0.6318 NPC175602
Remote Similarity 0.6314 NPC108342
Remote Similarity 0.631 NPC116622
Remote Similarity 0.631 NPC326363
Remote Similarity 0.6308 NPC469734
Remote Similarity 0.6305 NPC51388
Remote Similarity 0.6304 NPC475816
Remote Similarity 0.6302 NPC53534
Remote Similarity 0.6301 NPC184408
Remote Similarity 0.6301 NPC264285
Remote Similarity 0.6289 NPC28945
Remote Similarity 0.6289 NPC6786
Remote Similarity 0.6289 NPC189903
Remote Similarity 0.6289 NPC182907
Remote Similarity 0.6286 NPC62995
Remote Similarity 0.6286 NPC170114
Remote Similarity 0.628 NPC473449
Remote Similarity 0.628 NPC179287
Remote Similarity 0.6277 NPC478011
Remote Similarity 0.6275 NPC136924
Remote Similarity 0.6273 NPC478010
Remote Similarity 0.6269 NPC78609
Remote Similarity 0.6265 NPC216612
Remote Similarity 0.6265 NPC280272
Remote Similarity 0.626 NPC270515
Remote Similarity 0.6259 NPC88923
Remote Similarity 0.6259 NPC100734
Remote Similarity 0.6259 NPC315634
Remote Similarity 0.6255 NPC314176
Remote Similarity 0.6245 NPC470549
Remote Similarity 0.6245 NPC477979
Remote Similarity 0.624 NPC174672
Remote Similarity 0.6239 NPC243626
Remote Similarity 0.6235 NPC469594

Drug Structure

External Identifiers

TTD   DCL000484
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   25125217
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  487.18
ALogP  1.6116
MLogP  2.89
XLogP  3.911
HDA  5
HBD  1
Rotatable Bonds  11
TPSA  83.73
RO5 Violation  0