Drug Information

Drug ID:  NPD6763
Drug Name:  PF-3491165
Molecular Formula:  C27H29F2N3O5
Canonical SMILES:  O[C@@H](C[C@H](CC(=O)[O-])O)CCn1c(nc(c1C1CC1)C(=NCc1cccc(c1)F)O)c1ccc(cc1)F
Standard InCHI:  InChI=1S/C27H29F2N3O5/c28-19-8-6-18(7-9-19)26-31-24(27(37)30-15-16-2-1-3-20(29)12-16)25(17-4-5-17)32(26)11-10-21(33)13-22(34)14-23(35)36/h1-3,6-9,12,17,21-22,33-34H,4-5,10-11,13-15H2,(H,30,37)(H,35,36)/p-1/t21-,22-/m1/s1
Standard InCHIKey:  MTCOKKTVNVFMCS-FGZHOGPDSA-M
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6763

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 0.7745 NPC102008
Intermediate Similarity 0.7217 NPC54537
Remote Similarity 0.6933 NPC250178
Remote Similarity 0.6816 NPC471603
Remote Similarity 0.681 NPC472323
Remote Similarity 0.6767 NPC33949
Remote Similarity 0.6746 NPC285923
Remote Similarity 0.6732 NPC469938
Remote Similarity 0.6724 NPC107160
Remote Similarity 0.6709 NPC21461
Remote Similarity 0.6683 NPC15840
Remote Similarity 0.6638 NPC160666
Remote Similarity 0.6623 NPC238945
Remote Similarity 0.6622 NPC238457
Remote Similarity 0.6622 NPC242923
Remote Similarity 0.6598 NPC171393
Remote Similarity 0.6598 NPC295452
Remote Similarity 0.6596 NPC116622
Remote Similarity 0.6582 NPC220852
Remote Similarity 0.6579 NPC62995
Remote Similarity 0.6577 NPC314648
Remote Similarity 0.6561 NPC57398
Remote Similarity 0.6542 NPC175474
Remote Similarity 0.6532 NPC165599
Remote Similarity 0.653 NPC474916
Remote Similarity 0.653 NPC472284
Remote Similarity 0.653 NPC50503
Remote Similarity 0.6518 NPC244741
Remote Similarity 0.6511 NPC323244
Remote Similarity 0.6509 NPC207851
Remote Similarity 0.6507 NPC147983
Remote Similarity 0.6507 NPC326575
Remote Similarity 0.6507 NPC177996
Remote Similarity 0.6504 NPC314834
Remote Similarity 0.65 NPC285343
Remote Similarity 0.6493 NPC113626
Remote Similarity 0.6491 NPC54744
Remote Similarity 0.6482 NPC469975
Remote Similarity 0.6479 NPC472107
Remote Similarity 0.6479 NPC79062
Remote Similarity 0.6473 NPC158129
Remote Similarity 0.6473 NPC313345
Remote Similarity 0.6473 NPC313796
Remote Similarity 0.6473 NPC315638
Remote Similarity 0.6473 NPC314855
Remote Similarity 0.6471 NPC79129
Remote Similarity 0.6471 NPC81654
Remote Similarity 0.6471 NPC328924
Remote Similarity 0.6471 NPC195461
Remote Similarity 0.6471 NPC313985
Remote Similarity 0.6471 NPC249150
Remote Similarity 0.6471 NPC49196
Remote Similarity 0.6468 NPC280638
Remote Similarity 0.6444 NPC315545
Remote Similarity 0.6444 NPC314297
Remote Similarity 0.6438 NPC473317
Remote Similarity 0.6432 NPC28945
Remote Similarity 0.6422 NPC48317
Remote Similarity 0.6419 NPC234078
Remote Similarity 0.6419 NPC221100
Remote Similarity 0.6413 NPC476874
Remote Similarity 0.6411 NPC317054
Remote Similarity 0.6407 NPC312645
Remote Similarity 0.6406 NPC472097
Remote Similarity 0.6402 NPC476341
Remote Similarity 0.6402 NPC89987
Remote Similarity 0.6389 NPC472289
Remote Similarity 0.6385 NPC143533
Remote Similarity 0.6383 NPC64216
Remote Similarity 0.6381 NPC472122
Remote Similarity 0.6381 NPC24594
Remote Similarity 0.638 NPC149708
Remote Similarity 0.638 NPC52557
Remote Similarity 0.6379 NPC281049
Remote Similarity 0.6377 NPC477633
Remote Similarity 0.6372 NPC243850
Remote Similarity 0.6372 NPC90415
Remote Similarity 0.6372 NPC478077
Remote Similarity 0.6371 NPC244536
Remote Similarity 0.6371 NPC187145
Remote Similarity 0.636 NPC14288
Remote Similarity 0.6356 NPC125597
Remote Similarity 0.6356 NPC473376
Remote Similarity 0.6355 NPC472119
Remote Similarity 0.6355 NPC470003
Remote Similarity 0.6352 NPC315804
Remote Similarity 0.6352 NPC313804
Remote Similarity 0.6349 NPC158055
Remote Similarity 0.6348 NPC89508
Remote Similarity 0.6338 NPC314394
Remote Similarity 0.6338 NPC477891
Remote Similarity 0.6333 NPC54803
Remote Similarity 0.6333 NPC321592
Remote Similarity 0.6332 NPC320968
Remote Similarity 0.6329 NPC319232
Remote Similarity 0.6329 NPC214142
Remote Similarity 0.6329 NPC24370
Remote Similarity 0.6327 NPC472287
Remote Similarity 0.6327 NPC472286
Remote Similarity 0.6324 NPC74619
Remote Similarity 0.6323 NPC199851
Remote Similarity 0.6323 NPC128265
Remote Similarity 0.6323 NPC254240
Remote Similarity 0.6323 NPC312870
Remote Similarity 0.6323 NPC294909
Remote Similarity 0.6318 NPC223409
Remote Similarity 0.6318 NPC69843
Remote Similarity 0.6318 NPC322135
Remote Similarity 0.6316 NPC105758
Remote Similarity 0.6316 NPC476686
Remote Similarity 0.6316 NPC478158
Remote Similarity 0.6316 NPC476688
Remote Similarity 0.6308 NPC472104
Remote Similarity 0.6303 NPC261251
Remote Similarity 0.6301 NPC471448
Remote Similarity 0.6295 NPC314882
Remote Similarity 0.6291 NPC187827
Remote Similarity 0.6291 NPC472105
Remote Similarity 0.629 NPC245916
Remote Similarity 0.6286 NPC208060
Remote Similarity 0.6282 NPC308906
Remote Similarity 0.6281 NPC263937
Remote Similarity 0.6281 NPC94428
Remote Similarity 0.6279 NPC258480
Remote Similarity 0.6279 NPC203635
Remote Similarity 0.6278 NPC241024
Remote Similarity 0.6277 NPC282247
Remote Similarity 0.6277 NPC229348
Remote Similarity 0.6276 NPC100547
Remote Similarity 0.6274 NPC234987
Remote Similarity 0.6266 NPC472285
Remote Similarity 0.6262 NPC144114
Remote Similarity 0.6261 NPC141454
Remote Similarity 0.6256 NPC117244
Remote Similarity 0.6256 NPC473763
Remote Similarity 0.6255 NPC57453
Remote Similarity 0.625 NPC241025
Remote Similarity 0.625 NPC95240
Remote Similarity 0.6245 NPC162860
Remote Similarity 0.6244 NPC256268
Remote Similarity 0.6244 NPC133261
Remote Similarity 0.6244 NPC289299
Remote Similarity 0.6244 NPC57994
Remote Similarity 0.624 NPC472067
Remote Similarity 0.624 NPC472031
Remote Similarity 0.624 NPC472066
Remote Similarity 0.6239 NPC75544
Remote Similarity 0.6234 NPC124920
Remote Similarity 0.6234 NPC304307
Remote Similarity 0.6234 NPC34580
Remote Similarity 0.6234 NPC75634
Remote Similarity 0.6234 NPC118559
Remote Similarity 0.6233 NPC48938
Remote Similarity 0.6233 NPC472109
Remote Similarity 0.6233 NPC243058
Remote Similarity 0.6233 NPC472110
Remote Similarity 0.6228 NPC53344
Remote Similarity 0.6227 NPC55493
Remote Similarity 0.6226 NPC134586
Remote Similarity 0.6223 NPC471192
Remote Similarity 0.6223 NPC476114
Remote Similarity 0.6221 NPC62749
Remote Similarity 0.6221 NPC66210
Remote Similarity 0.622 NPC278874
Remote Similarity 0.6217 NPC234999
Remote Similarity 0.6215 NPC24864
Remote Similarity 0.6213 NPC136924
Remote Similarity 0.6211 NPC472259
Remote Similarity 0.6211 NPC470500
Remote Similarity 0.6198 NPC477634
Remote Similarity 0.6197 NPC219848
Remote Similarity 0.6197 NPC217372
Remote Similarity 0.6197 NPC15573
Remote Similarity 0.6197 NPC211997
Remote Similarity 0.6197 NPC183662
Remote Similarity 0.6196 NPC478006
Remote Similarity 0.618 NPC478157
Remote Similarity 0.618 NPC477979
Remote Similarity 0.6175 NPC62510
Remote Similarity 0.6173 NPC323752
Remote Similarity 0.6173 NPC284888
Remote Similarity 0.6168 NPC219336
Remote Similarity 0.6167 NPC476115
Remote Similarity 0.6167 NPC476491
Remote Similarity 0.6164 NPC230805
Remote Similarity 0.6164 NPC244856
Remote Similarity 0.6164 NPC111732
Remote Similarity 0.6161 NPC212213
Remote Similarity 0.616 NPC107836
Remote Similarity 0.6157 NPC63109
Remote Similarity 0.6157 NPC475969
Remote Similarity 0.6157 NPC54420
Remote Similarity 0.6157 NPC475859
Remote Similarity 0.6157 NPC474877
Remote Similarity 0.6154 NPC74969
Remote Similarity 0.615 NPC475506
Remote Similarity 0.6147 NPC5145
Remote Similarity 0.6144 NPC52254
Remote Similarity 0.6143 NPC472116
Remote Similarity 0.6134 NPC46970

Drug Structure

External Identifiers

TTD   DIB012460
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  512.20
ALogP  -1.5851
MLogP  3.33
XLogP  3.783
HDA  8
HBD  3
Rotatable Bonds  18
TPSA  131
RO5 Violation  1