Drug Information

Drug ID:  NPD3237
Drug Name:  
Molecular Formula:  C19H14F3N3O3
Canonical SMILES:  N#Cc1ccc(cc1)OC[C@](C(=Nc1ccc(c(c1)C(F)(F)F)C#N)O)(O)C
Standard InCHI:  InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m1/s1
Standard InCHIKey:  JNGVJMBLXIUVRD-GOSISDBHSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3237

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 0.7561 NPC10875
Intermediate Similarity 0.7561 NPC10730
Intermediate Similarity 0.7485 NPC219383
Intermediate Similarity 0.7299 NPC168153
Intermediate Similarity 0.7296 NPC314113
Intermediate Similarity 0.7207 NPC313886
Intermediate Similarity 0.7119 NPC316161
Intermediate Similarity 0.7118 NPC235628
Intermediate Similarity 0.7105 NPC315632
Intermediate Similarity 0.7095 NPC311936
Intermediate Similarity 0.7079 NPC265383
Intermediate Similarity 0.7076 NPC57105
Intermediate Similarity 0.7067 NPC263835
Intermediate Similarity 0.7056 NPC119579
Intermediate Similarity 0.7039 NPC260118
Intermediate Similarity 0.7018 NPC231862
Intermediate Similarity 0.7017 NPC28425
Intermediate Similarity 0.7006 NPC313466
Intermediate Similarity 0.7 NPC215747
Intermediate Similarity 0.7 NPC192939
Remote Similarity 0.6994 NPC204179
Remote Similarity 0.6975 NPC83289
Remote Similarity 0.6975 NPC212850
Remote Similarity 0.6975 NPC189724
Remote Similarity 0.6962 NPC471953
Remote Similarity 0.694 NPC219170
Remote Similarity 0.694 NPC180253
Remote Similarity 0.6923 NPC276060
Remote Similarity 0.6919 NPC306366
Remote Similarity 0.6908 NPC83279
Remote Similarity 0.6902 NPC22928
Remote Similarity 0.6887 NPC43275
Remote Similarity 0.6887 NPC256369
Remote Similarity 0.6867 NPC323948
Remote Similarity 0.6864 NPC184161
Remote Similarity 0.6857 NPC314861
Remote Similarity 0.6857 NPC19555
Remote Similarity 0.6842 NPC41801
Remote Similarity 0.6835 NPC473987
Remote Similarity 0.6824 NPC264782
Remote Similarity 0.6818 NPC471314
Remote Similarity 0.6818 NPC471315
Remote Similarity 0.6807 NPC247298
Remote Similarity 0.6788 NPC159101
Remote Similarity 0.6774 NPC296742
Remote Similarity 0.6766 NPC313414
Remote Similarity 0.6763 NPC291359
Remote Similarity 0.6757 NPC69213
Remote Similarity 0.6744 NPC315257
Remote Similarity 0.6726 NPC245974
Remote Similarity 0.672 NPC224293
Remote Similarity 0.6702 NPC294244
Remote Similarity 0.6689 NPC258992
Remote Similarity 0.6688 NPC29477
Remote Similarity 0.6687 NPC114102
Remote Similarity 0.6684 NPC112676
Remote Similarity 0.6667 NPC155838
Remote Similarity 0.6646 NPC93882
Remote Similarity 0.6646 NPC130595
Remote Similarity 0.6646 NPC274732
Remote Similarity 0.6632 NPC29472
Remote Similarity 0.6625 NPC35961
Remote Similarity 0.6625 NPC52029
Remote Similarity 0.6625 NPC195749
Remote Similarity 0.6624 NPC95733
Remote Similarity 0.6624 NPC62101
Remote Similarity 0.6624 NPC325013
Remote Similarity 0.6623 NPC303370
Remote Similarity 0.6623 NPC53596
Remote Similarity 0.6623 NPC17388
Remote Similarity 0.6623 NPC289330
Remote Similarity 0.6623 NPC160120
Remote Similarity 0.6623 NPC471308
Remote Similarity 0.6613 NPC276674
Remote Similarity 0.6613 NPC33902
Remote Similarity 0.6606 NPC36434
Remote Similarity 0.6605 NPC6854
Remote Similarity 0.6605 NPC313737
Remote Similarity 0.6605 NPC285078
Remote Similarity 0.6604 NPC197680
Remote Similarity 0.6604 NPC198798
Remote Similarity 0.6604 NPC259098
Remote Similarity 0.6604 NPC251571
Remote Similarity 0.6592 NPC257354
Remote Similarity 0.6585 NPC126637
Remote Similarity 0.6584 NPC308885
Remote Similarity 0.6584 NPC255550
Remote Similarity 0.6568 NPC5462
Remote Similarity 0.6568 NPC473769
Remote Similarity 0.6566 NPC298821
Remote Similarity 0.6564 NPC218530
Remote Similarity 0.6562 NPC314948
Remote Similarity 0.6562 NPC478049
Remote Similarity 0.6561 NPC328267
Remote Similarity 0.6561 NPC211218
Remote Similarity 0.6556 NPC310894
Remote Similarity 0.6552 NPC56635
Remote Similarity 0.6543 NPC214869
Remote Similarity 0.6541 NPC301713
Remote Similarity 0.6532 NPC52475
Remote Similarity 0.6527 NPC123761
Remote Similarity 0.6516 NPC321133
Remote Similarity 0.6513 NPC37302
Remote Similarity 0.651 NPC46844
Remote Similarity 0.6509 NPC136951
Remote Similarity 0.6509 NPC161155
Remote Similarity 0.6509 NPC97004
Remote Similarity 0.6503 NPC169766
Remote Similarity 0.6503 NPC285941
Remote Similarity 0.6503 NPC297584
Remote Similarity 0.65 NPC186898
Remote Similarity 0.65 NPC101372
Remote Similarity 0.6494 NPC18614
Remote Similarity 0.6491 NPC115144
Remote Similarity 0.6491 NPC277857
Remote Similarity 0.6485 NPC166667
Remote Similarity 0.6471 NPC97282
Remote Similarity 0.6455 NPC320088
Remote Similarity 0.6453 NPC471032
Remote Similarity 0.6453 NPC470935
Remote Similarity 0.6452 NPC163036
Remote Similarity 0.645 NPC178466
Remote Similarity 0.645 NPC63628
Remote Similarity 0.6446 NPC312770
Remote Similarity 0.6446 NPC160607
Remote Similarity 0.6446 NPC204848
Remote Similarity 0.6446 NPC14600
Remote Similarity 0.6446 NPC41473
Remote Similarity 0.6442 NPC247018
Remote Similarity 0.6442 NPC307123
Remote Similarity 0.6442 NPC97870
Remote Similarity 0.6442 NPC470392
Remote Similarity 0.6437 NPC127402
Remote Similarity 0.6433 NPC132771
Remote Similarity 0.6429 NPC195814
Remote Similarity 0.6416 NPC139699
Remote Similarity 0.6416 NPC114659
Remote Similarity 0.6416 NPC258222
Remote Similarity 0.6413 NPC315631
Remote Similarity 0.6413 NPC228040
Remote Similarity 0.6413 NPC283152
Remote Similarity 0.6409 NPC477888
Remote Similarity 0.6407 NPC296898
Remote Similarity 0.6407 NPC299583
Remote Similarity 0.6404 NPC329837
Remote Similarity 0.64 NPC275027
Remote Similarity 0.6398 NPC153990
Remote Similarity 0.6396 NPC311357
Remote Similarity 0.6395 NPC470393
Remote Similarity 0.6395 NPC321505
Remote Similarity 0.6395 NPC179825
Remote Similarity 0.6395 NPC191376
Remote Similarity 0.6391 NPC100478
Remote Similarity 0.6391 NPC222039
Remote Similarity 0.6387 NPC475411
Remote Similarity 0.6378 NPC25897
Remote Similarity 0.6376 NPC146530
Remote Similarity 0.6374 NPC185838
Remote Similarity 0.6369 NPC477837
Remote Similarity 0.6369 NPC477838
Remote Similarity 0.6364 NPC303993
Remote Similarity 0.6364 NPC112766
Remote Similarity 0.6358 NPC476571
Remote Similarity 0.6358 NPC135538
Remote Similarity 0.6358 NPC24233
Remote Similarity 0.6358 NPC147390
Remote Similarity 0.6358 NPC166837
Remote Similarity 0.6358 NPC428
Remote Similarity 0.6358 NPC246587
Remote Similarity 0.6333 NPC179250
Remote Similarity 0.6333 NPC50380
Remote Similarity 0.6333 NPC474272
Remote Similarity 0.6333 NPC24954
Remote Similarity 0.6331 NPC474128
Remote Similarity 0.6328 NPC107602
Remote Similarity 0.6327 NPC38079
Remote Similarity 0.6327 NPC108875
Remote Similarity 0.6325 NPC237227
Remote Similarity 0.6324 NPC9475
Remote Similarity 0.6322 NPC477565
Remote Similarity 0.6322 NPC103379
Remote Similarity 0.6319 NPC68328
Remote Similarity 0.6316 NPC473874
Remote Similarity 0.6313 NPC72291
Remote Similarity 0.6312 NPC114901
Remote Similarity 0.6312 NPC293701
Remote Similarity 0.6312 NPC48990
Remote Similarity 0.631 NPC190461
Remote Similarity 0.6309 NPC194034
Remote Similarity 0.6304 NPC312872
Remote Similarity 0.6302 NPC469390
Remote Similarity 0.6301 NPC476151
Remote Similarity 0.6298 NPC127362
Remote Similarity 0.6296 NPC249405
Remote Similarity 0.6296 NPC172403
Remote Similarity 0.629 NPC274002
Remote Similarity 0.629 NPC126515
Remote Similarity 0.629 NPC472331
Remote Similarity 0.6289 NPC71090
Remote Similarity 0.6287 NPC167944

Drug Structure

External Identifiers

TTD   DNCL001601
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   25226380
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  389.10
ALogP  0.6377
MLogP  2.56
XLogP  3.757
HDA  5
HBD  2
Rotatable Bonds  12
TPSA  109.63
RO5 Violation  0