Drug Information

Drug ID:  NPD7686
Drug Name:  
Molecular Formula:  C32H35F3N4O5S
Canonical SMILES:  CCCS(=O)(=O)N1CCN(CC1)Cc1ccc(cc1)N=C(c1ccc(cc1)c1cc(ccc1OC(F)(F)F)N=C(C1CC1)O)O
Standard InCHI:  InChI=1S/C32H35F3N4O5S/c1-2-19-45(42,43)39-17-15-38(16-18-39)21-22-3-11-26(12-4-22)36-30(40)24-7-5-23(6-8-24)28-20-27(37-31(41)25-9-10-25)13-14-29(28)44-32(33,34)35/h3-8,11-14,20,25H,2,9-10,15-19,21H2,1H3,(H,36,40)(H,37,41)
Standard InCHIKey:  MAQDQJWCSSCURR-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7686

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 0.702 NPC276674
Intermediate Similarity 0.702 NPC33902
Remote Similarity 0.695 NPC320088
Remote Similarity 0.6923 NPC285941
Remote Similarity 0.6818 NPC190461
Remote Similarity 0.6818 NPC260118
Remote Similarity 0.6784 NPC192939
Remote Similarity 0.6784 NPC215747
Remote Similarity 0.6768 NPC265383
Remote Similarity 0.6754 NPC289776
Remote Similarity 0.6754 NPC133470
Remote Similarity 0.6754 NPC191863
Remote Similarity 0.6749 NPC474904
Remote Similarity 0.6716 NPC28425
Remote Similarity 0.6701 NPC473432
Remote Similarity 0.67 NPC311936
Remote Similarity 0.6667 NPC119579
Remote Similarity 0.665 NPC78284
Remote Similarity 0.6636 NPC478074
Remote Similarity 0.6634 NPC249405
Remote Similarity 0.6585 NPC296742
Remote Similarity 0.6585 NPC312531
Remote Similarity 0.6569 NPC219170
Remote Similarity 0.6569 NPC180253
Remote Similarity 0.6557 NPC311357
Remote Similarity 0.6557 NPC52801
Remote Similarity 0.6552 NPC276060
Remote Similarity 0.6542 NPC472111
Remote Similarity 0.6537 NPC224293
Remote Similarity 0.6524 NPC245974
Remote Similarity 0.6522 NPC141915
Remote Similarity 0.6522 NPC280964
Remote Similarity 0.6522 NPC114335
Remote Similarity 0.6515 NPC66573
Remote Similarity 0.6505 NPC247298
Remote Similarity 0.6505 NPC112676
Remote Similarity 0.6502 NPC179704
Remote Similarity 0.6495 NPC264166
Remote Similarity 0.6495 NPC221864
Remote Similarity 0.6495 NPC118832
Remote Similarity 0.6495 NPC329708
Remote Similarity 0.6495 NPC274291
Remote Similarity 0.6495 NPC165349
Remote Similarity 0.6495 NPC47059
Remote Similarity 0.6488 NPC69213
Remote Similarity 0.6481 NPC470931
Remote Similarity 0.6462 NPC27410
Remote Similarity 0.6462 NPC205255
Remote Similarity 0.6462 NPC119649
Remote Similarity 0.6462 NPC271388
Remote Similarity 0.6462 NPC235143
Remote Similarity 0.6462 NPC166014
Remote Similarity 0.6462 NPC230956
Remote Similarity 0.6456 NPC22928
Remote Similarity 0.6445 NPC17677
Remote Similarity 0.6436 NPC287588
Remote Similarity 0.6436 NPC254798
Remote Similarity 0.6432 NPC471489
Remote Similarity 0.6429 NPC162653
Remote Similarity 0.6429 NPC79402
Remote Similarity 0.6429 NPC60186
Remote Similarity 0.6429 NPC80759
Remote Similarity 0.6414 NPC288430
Remote Similarity 0.6411 NPC203972
Remote Similarity 0.6411 NPC476565
Remote Similarity 0.641 NPC216816
Remote Similarity 0.6406 NPC26601
Remote Similarity 0.64 NPC471315
Remote Similarity 0.64 NPC471314
Remote Similarity 0.64 NPC280272
Remote Similarity 0.6398 NPC234318
Remote Similarity 0.6396 NPC1229
Remote Similarity 0.6396 NPC324144
Remote Similarity 0.6394 NPC28510
Remote Similarity 0.6392 NPC29647
Remote Similarity 0.6382 NPC205421
Remote Similarity 0.6382 NPC306555
Remote Similarity 0.6382 NPC158376
Remote Similarity 0.6382 NPC117188
Remote Similarity 0.6382 NPC474931
Remote Similarity 0.6382 NPC12053
Remote Similarity 0.6382 NPC310894
Remote Similarity 0.6382 NPC145832
Remote Similarity 0.6382 NPC81218
Remote Similarity 0.6381 NPC29472
Remote Similarity 0.6377 NPC477186
Remote Similarity 0.6373 NPC10730
Remote Similarity 0.6373 NPC10875
Remote Similarity 0.6373 NPC315257
Remote Similarity 0.6372 NPC223427
Remote Similarity 0.6372 NPC473460
Remote Similarity 0.6372 NPC159101
Remote Similarity 0.6368 NPC168153
Remote Similarity 0.6364 NPC112206
Remote Similarity 0.6364 NPC136508
Remote Similarity 0.6364 NPC306843
Remote Similarity 0.6364 NPC259350
Remote Similarity 0.6364 NPC41122
Remote Similarity 0.6364 NPC196447
Remote Similarity 0.6364 NPC96603
Remote Similarity 0.6364 NPC212794
Remote Similarity 0.6364 NPC294244
Remote Similarity 0.6364 NPC253043
Remote Similarity 0.6364 NPC202605
Remote Similarity 0.6364 NPC477563
Remote Similarity 0.6364 NPC223236
Remote Similarity 0.6364 NPC13504
Remote Similarity 0.6364 NPC318805
Remote Similarity 0.6364 NPC78222
Remote Similarity 0.6359 NPC79328
Remote Similarity 0.6354 NPC326316
Remote Similarity 0.6354 NPC81733
Remote Similarity 0.6345 NPC204179
Remote Similarity 0.6344 NPC470925
Remote Similarity 0.634 NPC123323
Remote Similarity 0.634 NPC26850
Remote Similarity 0.6338 NPC212163
Remote Similarity 0.6329 NPC21425
Remote Similarity 0.6327 NPC177404
Remote Similarity 0.6321 NPC474188
Remote Similarity 0.6321 NPC18614
Remote Similarity 0.6321 NPC275027
Remote Similarity 0.6318 NPC208284
Remote Similarity 0.6316 NPC476151
Remote Similarity 0.6314 NPC473540
Remote Similarity 0.6313 NPC233650
Remote Similarity 0.6311 NPC313886
Remote Similarity 0.6311 NPC476202
Remote Similarity 0.6303 NPC85381
Remote Similarity 0.6301 NPC469589
Remote Similarity 0.63 NPC298979
Remote Similarity 0.629 NPC189724
Remote Similarity 0.629 NPC83289
Remote Similarity 0.629 NPC212850
Remote Similarity 0.629 NPC314113
Remote Similarity 0.6284 NPC193777
Remote Similarity 0.6281 NPC209377
Remote Similarity 0.6281 NPC169743
Remote Similarity 0.6281 NPC134858
Remote Similarity 0.6279 NPC295676
Remote Similarity 0.6276 NPC476572
Remote Similarity 0.6275 NPC222592
Remote Similarity 0.6275 NPC168486
Remote Similarity 0.6271 NPC477066
Remote Similarity 0.6269 NPC52475
Remote Similarity 0.6269 NPC476568
Remote Similarity 0.6267 NPC36229
Remote Similarity 0.6267 NPC164374
Remote Similarity 0.6267 NPC476581
Remote Similarity 0.6267 NPC137929
Remote Similarity 0.6267 NPC473422
Remote Similarity 0.6267 NPC16452
Remote Similarity 0.6262 NPC195538
Remote Similarity 0.6256 NPC204828
Remote Similarity 0.6256 NPC184026
Remote Similarity 0.6256 NPC99659
Remote Similarity 0.6256 NPC172765
Remote Similarity 0.6256 NPC189266
Remote Similarity 0.6256 NPC249797
Remote Similarity 0.6256 NPC2413
Remote Similarity 0.6256 NPC295691
Remote Similarity 0.6256 NPC302001
Remote Similarity 0.6256 NPC110416
Remote Similarity 0.6256 NPC39701
Remote Similarity 0.6256 NPC469817
Remote Similarity 0.6256 NPC276588
Remote Similarity 0.6256 NPC127674
Remote Similarity 0.6256 NPC54379
Remote Similarity 0.6256 NPC278799
Remote Similarity 0.6256 NPC207757
Remote Similarity 0.6256 NPC5238
Remote Similarity 0.6256 NPC193949
Remote Similarity 0.6256 NPC325871
Remote Similarity 0.6256 NPC122463
Remote Similarity 0.6255 NPC478080
Remote Similarity 0.625 NPC42549
Remote Similarity 0.625 NPC317272
Remote Similarity 0.625 NPC477565
Remote Similarity 0.625 NPC103379
Remote Similarity 0.625 NPC249996
Remote Similarity 0.625 NPC256012
Remote Similarity 0.625 NPC223077
Remote Similarity 0.625 NPC35627
Remote Similarity 0.625 NPC268503
Remote Similarity 0.625 NPC195392
Remote Similarity 0.625 NPC477888
Remote Similarity 0.625 NPC56887
Remote Similarity 0.625 NPC250846
Remote Similarity 0.625 NPC476573
Remote Similarity 0.625 NPC240841
Remote Similarity 0.625 NPC81247
Remote Similarity 0.625 NPC193853
Remote Similarity 0.6245 NPC478081
Remote Similarity 0.6244 NPC315498
Remote Similarity 0.6244 NPC230942
Remote Similarity 0.6238 NPC312872
Remote Similarity 0.6234 NPC209174
Remote Similarity 0.6233 NPC329793
Remote Similarity 0.6233 NPC11017
Remote Similarity 0.623 NPC90844

Drug Structure

External Identifiers

TTD   DIB009143
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   57339445
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  644.23
ALogP  1.1974
MLogP  3.55
XLogP  7.47
HDA  8
HBD  2
Rotatable Bonds  18
TPSA  123.41
RO5 Violation  2