Drug Information

Drug ID:  NPD6282
Drug Name:  PF-4629991
Molecular Formula:  C25H29N3O3
Canonical SMILES:  CC(Cc1ccc(cc1)c1onc(n1)c1ccc(cc1)[C@H](N[C@@H]1C[C@@H](C1)C(=O)O)C)C
Standard InCHI:  InChI=1S/C25H29N3O3/c1-15(2)12-17-4-6-20(7-5-17)24-27-23(28-31-24)19-10-8-18(9-11-19)16(3)26-22-13-21(14-22)25(29)30/h4-11,15-16,21-22,26H,12-14H2,1-3H3,(H,29,30)/t16-,21-,22+/m1/s1
Standard InCHIKey:  JRZJZOSWCNBQFS-HVETUWLQSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6282

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 0.729 NPC243850
Intermediate Similarity 0.7162 NPC48317
Remote Similarity 0.6957 NPC116622
Remote Similarity 0.6951 NPC62995
Remote Similarity 0.6808 NPC45850
Remote Similarity 0.6667 NPC471944
Remote Similarity 0.6624 NPC208898
Remote Similarity 0.6623 NPC220851
Remote Similarity 0.6603 NPC271792
Remote Similarity 0.6598 NPC171393
Remote Similarity 0.6598 NPC295452
Remote Similarity 0.6592 NPC270918
Remote Similarity 0.6581 NPC157931
Remote Similarity 0.658 NPC473317
Remote Similarity 0.6579 NPC322064
Remote Similarity 0.6573 NPC278434
Remote Similarity 0.6571 NPC51854
Remote Similarity 0.6567 NPC471615
Remote Similarity 0.6564 NPC207866
Remote Similarity 0.6546 NPC63109
Remote Similarity 0.6542 NPC183805
Remote Similarity 0.6531 NPC9729
Remote Similarity 0.6524 NPC130570
Remote Similarity 0.652 NPC6865
Remote Similarity 0.652 NPC110182
Remote Similarity 0.652 NPC153980
Remote Similarity 0.652 NPC74619
Remote Similarity 0.6511 NPC323244
Remote Similarity 0.6511 NPC257851
Remote Similarity 0.6496 NPC125597
Remote Similarity 0.6493 NPC477891
Remote Similarity 0.649 NPC303225
Remote Similarity 0.6483 NPC471762
Remote Similarity 0.6476 NPC72956
Remote Similarity 0.6473 NPC471191
Remote Similarity 0.6468 NPC276517
Remote Similarity 0.6466 NPC272174
Remote Similarity 0.6457 NPC476098
Remote Similarity 0.6435 NPC469928
Remote Similarity 0.6432 NPC285923
Remote Similarity 0.6422 NPC269270
Remote Similarity 0.6419 NPC282247
Remote Similarity 0.6416 NPC39679
Remote Similarity 0.6409 NPC473814
Remote Similarity 0.6409 NPC78767
Remote Similarity 0.6406 NPC138370
Remote Similarity 0.6402 NPC328924
Remote Similarity 0.6402 NPC282103
Remote Similarity 0.64 NPC175602
Remote Similarity 0.6398 NPC319232
Remote Similarity 0.6398 NPC164340
Remote Similarity 0.6398 NPC24370
Remote Similarity 0.6396 NPC315491
Remote Similarity 0.6396 NPC45459
Remote Similarity 0.6396 NPC213308
Remote Similarity 0.6395 NPC14686
Remote Similarity 0.6395 NPC276657
Remote Similarity 0.6394 NPC476688
Remote Similarity 0.6394 NPC476686
Remote Similarity 0.6394 NPC105758
Remote Similarity 0.6388 NPC61038
Remote Similarity 0.638 NPC306376
Remote Similarity 0.6379 NPC264285
Remote Similarity 0.6376 NPC471603
Remote Similarity 0.6376 NPC471193
Remote Similarity 0.6376 NPC471194
Remote Similarity 0.6372 NPC160381
Remote Similarity 0.6372 NPC194040
Remote Similarity 0.6372 NPC471155
Remote Similarity 0.6372 NPC472538
Remote Similarity 0.6371 NPC187145
Remote Similarity 0.6368 NPC474896
Remote Similarity 0.6364 NPC208060
Remote Similarity 0.6364 NPC177996
Remote Similarity 0.6364 NPC330009
Remote Similarity 0.6364 NPC147983
Remote Similarity 0.6364 NPC471192
Remote Similarity 0.6364 NPC28945
Remote Similarity 0.6359 NPC83111
Remote Similarity 0.6356 NPC473376
Remote Similarity 0.6352 NPC74360
Remote Similarity 0.6345 NPC66777
Remote Similarity 0.6344 NPC270241
Remote Similarity 0.634 NPC31097
Remote Similarity 0.634 NPC478141
Remote Similarity 0.6335 NPC141454
Remote Similarity 0.6335 NPC74153
Remote Similarity 0.6332 NPC9894
Remote Similarity 0.6332 NPC87413
Remote Similarity 0.6329 NPC214142
Remote Similarity 0.6327 NPC300156
Remote Similarity 0.6327 NPC225400
Remote Similarity 0.6321 NPC213468
Remote Similarity 0.6318 NPC93390
Remote Similarity 0.6313 NPC44354
Remote Similarity 0.6308 NPC243058
Remote Similarity 0.6307 NPC284888
Remote Similarity 0.6306 NPC131887
Remote Similarity 0.6303 NPC304307
Remote Similarity 0.6303 NPC34580
Remote Similarity 0.6303 NPC124920
Remote Similarity 0.6303 NPC261251
Remote Similarity 0.6303 NPC118559
Remote Similarity 0.6301 NPC471448
Remote Similarity 0.63 NPC470786
Remote Similarity 0.6298 NPC278874
Remote Similarity 0.6296 NPC17273
Remote Similarity 0.6296 NPC141612
Remote Similarity 0.6296 NPC135601
Remote Similarity 0.6296 NPC184225
Remote Similarity 0.6295 NPC314882
Remote Similarity 0.6293 NPC74969
Remote Similarity 0.6288 NPC303951
Remote Similarity 0.6279 NPC21429
Remote Similarity 0.6276 NPC100547
Remote Similarity 0.6276 NPC315822
Remote Similarity 0.6272 NPC171787
Remote Similarity 0.6271 NPC16352
Remote Similarity 0.6267 NPC254762
Remote Similarity 0.6262 NPC144114
Remote Similarity 0.6261 NPC156704
Remote Similarity 0.6261 NPC82370
Remote Similarity 0.6261 NPC23294
Remote Similarity 0.6255 NPC323969
Remote Similarity 0.6255 NPC471536
Remote Similarity 0.6255 NPC472099
Remote Similarity 0.625 NPC223409
Remote Similarity 0.625 NPC322135
Remote Similarity 0.625 NPC118228
Remote Similarity 0.625 NPC477979
Remote Similarity 0.625 NPC95240
Remote Similarity 0.624 NPC323752
Remote Similarity 0.624 NPC220852
Remote Similarity 0.6234 NPC219087
Remote Similarity 0.6233 NPC474916
Remote Similarity 0.6233 NPC470205
Remote Similarity 0.623 NPC15801
Remote Similarity 0.6228 NPC4687
Remote Similarity 0.6228 NPC321428
Remote Similarity 0.6228 NPC53344
Remote Similarity 0.6227 NPC56170
Remote Similarity 0.6226 NPC84347
Remote Similarity 0.6224 NPC14288
Remote Similarity 0.6223 NPC3207
Remote Similarity 0.6222 NPC300183
Remote Similarity 0.6221 NPC90415
Remote Similarity 0.6221 NPC77101
Remote Similarity 0.6217 NPC309845
Remote Similarity 0.6216 NPC11445
Remote Similarity 0.6215 NPC88110
Remote Similarity 0.6215 NPC181081
Remote Similarity 0.6214 NPC322644
Remote Similarity 0.6208 NPC194740
Remote Similarity 0.6204 NPC203635
Remote Similarity 0.6201 NPC71238
Remote Similarity 0.6199 NPC473821
Remote Similarity 0.6198 NPC321592
Remote Similarity 0.6198 NPC54803
Remote Similarity 0.6197 NPC27041
Remote Similarity 0.6197 NPC246658
Remote Similarity 0.6197 NPC111275
Remote Similarity 0.6196 NPC478006
Remote Similarity 0.6188 NPC227582
Remote Similarity 0.6188 NPC90229
Remote Similarity 0.6183 NPC326363
Remote Similarity 0.6176 NPC51388
Remote Similarity 0.6173 NPC323198
Remote Similarity 0.6172 NPC41717
Remote Similarity 0.6171 NPC195239
Remote Similarity 0.6171 NPC157828
Remote Similarity 0.6171 NPC146724
Remote Similarity 0.617 NPC96321
Remote Similarity 0.617 NPC184408
Remote Similarity 0.6168 NPC219336
Remote Similarity 0.6167 NPC165599
Remote Similarity 0.6167 NPC98715
Remote Similarity 0.6164 NPC221873
Remote Similarity 0.6164 NPC321708
Remote Similarity 0.6163 NPC285343
Remote Similarity 0.6163 NPC477587
Remote Similarity 0.6163 NPC477589
Remote Similarity 0.6161 NPC102008
Remote Similarity 0.6161 NPC67288
Remote Similarity 0.6157 NPC193238
Remote Similarity 0.6157 NPC283117
Remote Similarity 0.6157 NPC183777
Remote Similarity 0.6154 NPC148183
Remote Similarity 0.6154 NPC472292
Remote Similarity 0.6154 NPC152768
Remote Similarity 0.6154 NPC99666
Remote Similarity 0.615 NPC267885
Remote Similarity 0.6148 NPC245055
Remote Similarity 0.6148 NPC33064
Remote Similarity 0.6147 NPC94752
Remote Similarity 0.6147 NPC124086
Remote Similarity 0.6143 NPC245916
Remote Similarity 0.6143 NPC472293
Remote Similarity 0.6138 NPC82472
Remote Similarity 0.6137 NPC31700
Remote Similarity 0.6137 NPC54744

Drug Structure

External Identifiers

TTD   DIB012025
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  419.22
ALogP  0.3968
MLogP  3.55
XLogP  7.193
HDA  4
HBD  2
Rotatable Bonds  12
TPSA  88.25
RO5 Violation  1