Drug Information

Drug ID:  NPD8311
Drug Name:  PF-2575799
Molecular Formula:  C42H37FN4O4
Canonical SMILES:  CC(Oc1ccc(cc1)c1ccccc1C(=O)N=c1ccc2c([nH]1)ccc(c2)C(=O)N[C@H](C(=O)N(Cc1ccc(cc1)F)C)c1ccccc1)C
Standard InCHI:  InChI=1S/C42H37FN4O4/c1-27(2)51-34-21-15-29(16-22-34)35-11-7-8-12-36(35)41(49)45-38-24-18-31-25-32(17-23-37(31)44-38)40(48)46-39(30-9-5-4-6-10-30)42(50)47(3)26-28-13-19-33(43)20-14-28/h4-25,27,39H,26H2,1-3H3,(H,46,48)(H,44,45,49)/t39-/m0/s1
Standard InCHIKey:  HMTLPJFACYNTHS-KDXMTYKHSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8311

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 0.7243 NPC198401
Intermediate Similarity 0.7198 NPC471762
Intermediate Similarity 0.7117 NPC308943
Intermediate Similarity 0.7117 NPC222561
Intermediate Similarity 0.7082 NPC157931
Intermediate Similarity 0.7061 NPC471197
Intermediate Similarity 0.7051 NPC66777
Intermediate Similarity 0.7043 NPC323969
Intermediate Similarity 0.7031 NPC471198
Intermediate Similarity 0.7009 NPC257851
Remote Similarity 0.6996 NPC115588
Remote Similarity 0.6982 NPC473460
Remote Similarity 0.6909 NPC100863
Remote Similarity 0.6907 NPC194740
Remote Similarity 0.69 NPC298449
Remote Similarity 0.69 NPC55470
Remote Similarity 0.6878 NPC5374
Remote Similarity 0.6858 NPC285192
Remote Similarity 0.683 NPC207971
Remote Similarity 0.6818 NPC151171
Remote Similarity 0.6814 NPC471155
Remote Similarity 0.681 NPC248601
Remote Similarity 0.6804 NPC471825
Remote Similarity 0.68 NPC473422
Remote Similarity 0.68 NPC268077
Remote Similarity 0.6795 NPC198503
Remote Similarity 0.6786 NPC311357
Remote Similarity 0.6784 NPC270241
Remote Similarity 0.677 NPC477161
Remote Similarity 0.677 NPC225400
Remote Similarity 0.6757 NPC71124
Remote Similarity 0.675 NPC473186
Remote Similarity 0.674 NPC472538
Remote Similarity 0.674 NPC470786
Remote Similarity 0.6723 NPC280799
Remote Similarity 0.6712 NPC22476
Remote Similarity 0.6695 NPC244425
Remote Similarity 0.6695 NPC305984
Remote Similarity 0.6695 NPC15384
Remote Similarity 0.6694 NPC39370
Remote Similarity 0.6681 NPC470018
Remote Similarity 0.668 NPC67401
Remote Similarity 0.668 NPC208522
Remote Similarity 0.6667 NPC249583
Remote Similarity 0.6667 NPC303658
Remote Similarity 0.6667 NPC478009
Remote Similarity 0.6667 NPC329480
Remote Similarity 0.6667 NPC470023
Remote Similarity 0.6667 NPC303374
Remote Similarity 0.6667 NPC16249
Remote Similarity 0.6652 NPC254957
Remote Similarity 0.6638 NPC100573
Remote Similarity 0.6638 NPC207873
Remote Similarity 0.6627 NPC191489
Remote Similarity 0.6624 NPC313327
Remote Similarity 0.6622 NPC67904
Remote Similarity 0.6622 NPC230313
Remote Similarity 0.6621 NPC124626
Remote Similarity 0.6618 NPC93653
Remote Similarity 0.6612 NPC49547
Remote Similarity 0.661 NPC225279
Remote Similarity 0.6609 NPC471561
Remote Similarity 0.6606 NPC79213
Remote Similarity 0.6594 NPC4687
Remote Similarity 0.6594 NPC478075
Remote Similarity 0.6591 NPC283207
Remote Similarity 0.659 NPC323858
Remote Similarity 0.6587 NPC289776
Remote Similarity 0.6587 NPC133470
Remote Similarity 0.6587 NPC191863
Remote Similarity 0.6584 NPC329631
Remote Similarity 0.6579 NPC87714
Remote Similarity 0.657 NPC474688
Remote Similarity 0.6569 NPC21638
Remote Similarity 0.6561 NPC92803
Remote Similarity 0.6561 NPC244543
Remote Similarity 0.656 NPC235194
Remote Similarity 0.655 NPC45190
Remote Similarity 0.6547 NPC243626
Remote Similarity 0.6544 NPC314659
Remote Similarity 0.654 NPC472099
Remote Similarity 0.6538 NPC50562
Remote Similarity 0.6538 NPC478010
Remote Similarity 0.6537 NPC475133
Remote Similarity 0.6532 NPC469722
Remote Similarity 0.6531 NPC154922
Remote Similarity 0.6528 NPC85613
Remote Similarity 0.6528 NPC283810
Remote Similarity 0.6526 NPC307640
Remote Similarity 0.6525 NPC88923
Remote Similarity 0.6525 NPC100734
Remote Similarity 0.6525 NPC315634
Remote Similarity 0.6524 NPC308137
Remote Similarity 0.6524 NPC264176
Remote Similarity 0.6524 NPC310211
Remote Similarity 0.6524 NPC299582
Remote Similarity 0.6523 NPC478006
Remote Similarity 0.6516 NPC174629
Remote Similarity 0.6515 NPC74575
Remote Similarity 0.6511 NPC67658
Remote Similarity 0.6511 NPC322064
Remote Similarity 0.6509 NPC470020
Remote Similarity 0.6509 NPC25961
Remote Similarity 0.6504 NPC6786
Remote Similarity 0.6504 NPC212163
Remote Similarity 0.65 NPC122886
Remote Similarity 0.65 NPC473449
Remote Similarity 0.65 NPC315467
Remote Similarity 0.6498 NPC197335
Remote Similarity 0.6496 NPC473006
Remote Similarity 0.6496 NPC314882
Remote Similarity 0.6489 NPC470021
Remote Similarity 0.6486 NPC475411
Remote Similarity 0.6485 NPC220851
Remote Similarity 0.6485 NPC144452
Remote Similarity 0.6485 NPC9373
Remote Similarity 0.6484 NPC473007
Remote Similarity 0.6483 NPC169402
Remote Similarity 0.6482 NPC133609
Remote Similarity 0.6482 NPC137353
Remote Similarity 0.6481 NPC87413
Remote Similarity 0.6478 NPC300156
Remote Similarity 0.6478 NPC131486
Remote Similarity 0.6476 NPC138830
Remote Similarity 0.6471 NPC150239
Remote Similarity 0.6471 NPC477533
Remote Similarity 0.6471 NPC18890
Remote Similarity 0.6463 NPC295548
Remote Similarity 0.6463 NPC41216
Remote Similarity 0.6459 NPC284685
Remote Similarity 0.6457 NPC189079
Remote Similarity 0.6457 NPC204970
Remote Similarity 0.6457 NPC473004
Remote Similarity 0.6456 NPC77777
Remote Similarity 0.6455 NPC87391
Remote Similarity 0.6447 NPC295676
Remote Similarity 0.6447 NPC232600
Remote Similarity 0.6447 NPC214368
Remote Similarity 0.6445 NPC471771
Remote Similarity 0.6445 NPC471130
Remote Similarity 0.6445 NPC290755
Remote Similarity 0.6445 NPC304074
Remote Similarity 0.6444 NPC470787
Remote Similarity 0.6444 NPC472540
Remote Similarity 0.6444 NPC472539
Remote Similarity 0.6442 NPC319320
Remote Similarity 0.6442 NPC287757
Remote Similarity 0.6441 NPC38964
Remote Similarity 0.6441 NPC471195
Remote Similarity 0.6441 NPC313293
Remote Similarity 0.6441 NPC471196
Remote Similarity 0.6441 NPC473008
Remote Similarity 0.644 NPC142385
Remote Similarity 0.6437 NPC184680
Remote Similarity 0.6435 NPC475147
Remote Similarity 0.6432 NPC241263
Remote Similarity 0.6429 NPC168209
Remote Similarity 0.6426 NPC475844
Remote Similarity 0.6425 NPC21425
Remote Similarity 0.6422 NPC90185
Remote Similarity 0.6422 NPC330683
Remote Similarity 0.6422 NPC329567
Remote Similarity 0.642 NPC274640
Remote Similarity 0.6419 NPC295898
Remote Similarity 0.6419 NPC473005
Remote Similarity 0.6419 NPC164608
Remote Similarity 0.6419 NPC52801
Remote Similarity 0.6416 NPC472542
Remote Similarity 0.6416 NPC472541
Remote Similarity 0.6414 NPC126556
Remote Similarity 0.6411 NPC470785
Remote Similarity 0.6411 NPC470784
Remote Similarity 0.641 NPC471532
Remote Similarity 0.641 NPC187501
Remote Similarity 0.6409 NPC49184
Remote Similarity 0.6405 NPC24370
Remote Similarity 0.6405 NPC319232
Remote Similarity 0.6404 NPC25897
Remote Similarity 0.6402 NPC471604
Remote Similarity 0.6402 NPC478007
Remote Similarity 0.64 NPC113455
Remote Similarity 0.64 NPC72905
Remote Similarity 0.6398 NPC116238
Remote Similarity 0.6398 NPC223207
Remote Similarity 0.6398 NPC477979
Remote Similarity 0.6397 NPC470017
Remote Similarity 0.6397 NPC473187
Remote Similarity 0.6389 NPC475666
Remote Similarity 0.6389 NPC120239
Remote Similarity 0.6388 NPC234933
Remote Similarity 0.6387 NPC82056
Remote Similarity 0.6387 NPC247803
Remote Similarity 0.6387 NPC46561
Remote Similarity 0.6381 NPC472589
Remote Similarity 0.6381 NPC478083
Remote Similarity 0.6379 NPC478078
Remote Similarity 0.6375 NPC75179
Remote Similarity 0.6372 NPC303214
Remote Similarity 0.6372 NPC73280
Remote Similarity 0.6371 NPC148183

Drug Structure

External Identifiers

TTD   DIB000150
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  680.28
ALogP  -1.8202
MLogP  5.09
XLogP  11.919
HDA  7
HBD  2
Rotatable Bonds  17
TPSA  100.1
RO5 Violation  2