Drug Information

Drug ID:  NPD7086
Drug Name:  PF-446687
Molecular Formula:  C28H36F2N2O2
Canonical SMILES:  Fc1ccc(c(c1)F)[C@@H]1CN(C[C@H]1C(=O)N1C[C@H](C)[C@@]([C@@H](C1)C)(O)c1ccccc1)C(C)(C)C
Standard InCHI:  InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28-/m0/s1
Standard InCHIKey:  WHPJOAUPIZDJNX-AGGGUQDCSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7086

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 0.7986 NPC9687
Intermediate Similarity 0.7986 NPC49577
Intermediate Similarity 0.7986 NPC474855
Intermediate Similarity 0.7986 NPC79465
Intermediate Similarity 0.7986 NPC476102
Intermediate Similarity 0.7986 NPC151706
Intermediate Similarity 0.7986 NPC273907
Intermediate Similarity 0.7986 NPC474811
Intermediate Similarity 0.7986 NPC475598
Intermediate Similarity 0.7986 NPC474787
Intermediate Similarity 0.7986 NPC90194
Intermediate Similarity 0.7986 NPC293377
Intermediate Similarity 0.7986 NPC76785
Intermediate Similarity 0.7986 NPC118099
Intermediate Similarity 0.7986 NPC475318
Intermediate Similarity 0.7986 NPC260045
Intermediate Similarity 0.7872 NPC316906
Intermediate Similarity 0.7647 NPC285394
Intermediate Similarity 0.7643 NPC257390
Intermediate Similarity 0.7442 NPC292758
Intermediate Similarity 0.7442 NPC65855
Intermediate Similarity 0.7343 NPC313663
Intermediate Similarity 0.731 NPC109580
Intermediate Similarity 0.7286 NPC65310
Intermediate Similarity 0.7279 NPC150712
Intermediate Similarity 0.7267 NPC16188
Intermediate Similarity 0.7246 NPC213126
Intermediate Similarity 0.7246 NPC317474
Intermediate Similarity 0.7246 NPC84281
Intermediate Similarity 0.7246 NPC291027
Intermediate Similarity 0.7246 NPC169485
Intermediate Similarity 0.719 NPC233702
Intermediate Similarity 0.7183 NPC469666
Intermediate Similarity 0.7183 NPC473322
Intermediate Similarity 0.7172 NPC474473
Intermediate Similarity 0.7132 NPC473418
Intermediate Similarity 0.7114 NPC251439
Intermediate Similarity 0.7083 NPC255447
Intermediate Similarity 0.7083 NPC120251
Intermediate Similarity 0.7077 NPC45033
Intermediate Similarity 0.7037 NPC33742
Intermediate Similarity 0.7032 NPC202198
Intermediate Similarity 0.7019 NPC471124
Intermediate Similarity 0.7007 NPC470545
Intermediate Similarity 0.7007 NPC473360
Remote Similarity 0.6981 NPC471122
Remote Similarity 0.697 NPC470548
Remote Similarity 0.6963 NPC35850
Remote Similarity 0.6963 NPC276949
Remote Similarity 0.6957 NPC470546
Remote Similarity 0.6934 NPC470544
Remote Similarity 0.6933 NPC476989
Remote Similarity 0.6918 NPC8761
Remote Similarity 0.6918 NPC44805
Remote Similarity 0.6913 NPC313694
Remote Similarity 0.6913 NPC242159
Remote Similarity 0.6897 NPC69496
Remote Similarity 0.6875 NPC305717
Remote Similarity 0.6867 NPC153007
Remote Similarity 0.6857 NPC200964
Remote Similarity 0.6849 NPC157311
Remote Similarity 0.6835 NPC220698
Remote Similarity 0.6832 NPC241794
Remote Similarity 0.6828 NPC103605
Remote Similarity 0.6828 NPC81092
Remote Similarity 0.6818 NPC125852
Remote Similarity 0.6809 NPC71684
Remote Similarity 0.6797 NPC209509
Remote Similarity 0.6795 NPC473491
Remote Similarity 0.679 NPC472117
Remote Similarity 0.6783 NPC307020
Remote Similarity 0.6781 NPC200589
Remote Similarity 0.6776 NPC161069
Remote Similarity 0.6768 NPC328649
Remote Similarity 0.6761 NPC26285
Remote Similarity 0.6757 NPC233910
Remote Similarity 0.6757 NPC245836
Remote Similarity 0.6742 NPC167336
Remote Similarity 0.6736 NPC474847
Remote Similarity 0.6731 NPC254798
Remote Similarity 0.6713 NPC6975
Remote Similarity 0.6712 NPC111428
Remote Similarity 0.6712 NPC17374
Remote Similarity 0.6711 NPC269398
Remote Similarity 0.6711 NPC263493
Remote Similarity 0.6707 NPC61004
Remote Similarity 0.6707 NPC137627
Remote Similarity 0.6691 NPC315276
Remote Similarity 0.6691 NPC285926
Remote Similarity 0.6691 NPC14672
Remote Similarity 0.6689 NPC281104
Remote Similarity 0.6688 NPC471680
Remote Similarity 0.6687 NPC476231
Remote Similarity 0.6667 NPC158854
Remote Similarity 0.6667 NPC222466
Remote Similarity 0.6667 NPC68967
Remote Similarity 0.6667 NPC141957
Remote Similarity 0.6647 NPC89831
Remote Similarity 0.6644 NPC152850
Remote Similarity 0.6644 NPC239990
Remote Similarity 0.6644 NPC89923
Remote Similarity 0.6644 NPC71933
Remote Similarity 0.6644 NPC105114
Remote Similarity 0.6625 NPC476268
Remote Similarity 0.6624 NPC476444
Remote Similarity 0.6621 NPC4974
Remote Similarity 0.6621 NPC101719
Remote Similarity 0.6621 NPC171372
Remote Similarity 0.6619 NPC473573
Remote Similarity 0.6604 NPC56685
Remote Similarity 0.6603 NPC138775
Remote Similarity 0.6597 NPC175726
Remote Similarity 0.6597 NPC474082
Remote Similarity 0.6588 NPC474081
Remote Similarity 0.6585 NPC472101
Remote Similarity 0.6585 NPC472120
Remote Similarity 0.6582 NPC324081
Remote Similarity 0.6575 NPC136453
Remote Similarity 0.6573 NPC202521
Remote Similarity 0.6568 NPC476227
Remote Similarity 0.6568 NPC136797
Remote Similarity 0.6566 NPC472114
Remote Similarity 0.6566 NPC472115
Remote Similarity 0.6566 NPC278887
Remote Similarity 0.6565 NPC228400
Remote Similarity 0.6565 NPC214200
Remote Similarity 0.6561 NPC9373
Remote Similarity 0.6545 NPC63931
Remote Similarity 0.6538 NPC297322
Remote Similarity 0.6533 NPC244866
Remote Similarity 0.6531 NPC218323
Remote Similarity 0.6529 NPC475607
Remote Similarity 0.6528 NPC252878
Remote Similarity 0.6528 NPC109151
Remote Similarity 0.6524 NPC309531
Remote Similarity 0.6524 NPC472102
Remote Similarity 0.6513 NPC471264
Remote Similarity 0.6513 NPC471265
Remote Similarity 0.651 NPC259665
Remote Similarity 0.651 NPC126859
Remote Similarity 0.651 NPC89769
Remote Similarity 0.6509 NPC475532
Remote Similarity 0.6507 NPC47667
Remote Similarity 0.6506 NPC472106
Remote Similarity 0.6503 NPC321133
Remote Similarity 0.6503 NPC244336
Remote Similarity 0.6503 NPC476990
Remote Similarity 0.6503 NPC287757
Remote Similarity 0.6503 NPC319320
Remote Similarity 0.65 NPC5194
Remote Similarity 0.65 NPC262166
Remote Similarity 0.65 NPC261934
Remote Similarity 0.6497 NPC311658
Remote Similarity 0.6496 NPC95126
Remote Similarity 0.6496 NPC475002
Remote Similarity 0.6494 NPC315051
Remote Similarity 0.649 NPC248283
Remote Similarity 0.6488 NPC40234
Remote Similarity 0.6486 NPC213969
Remote Similarity 0.6486 NPC8305
Remote Similarity 0.6486 NPC66177
Remote Similarity 0.6486 NPC268763
Remote Similarity 0.6486 NPC165726
Remote Similarity 0.6483 NPC46427
Remote Similarity 0.6471 NPC98424
Remote Similarity 0.6471 NPC159767
Remote Similarity 0.6471 NPC155506
Remote Similarity 0.6471 NPC26108
Remote Similarity 0.6471 NPC470884
Remote Similarity 0.6471 NPC475594
Remote Similarity 0.6471 NPC165285
Remote Similarity 0.6471 NPC178662
Remote Similarity 0.6471 NPC92784
Remote Similarity 0.6471 NPC476133
Remote Similarity 0.6467 NPC107938
Remote Similarity 0.6467 NPC473962
Remote Similarity 0.6467 NPC294516
Remote Similarity 0.6464 NPC472542
Remote Similarity 0.6464 NPC472541
Remote Similarity 0.6463 NPC469243
Remote Similarity 0.6458 NPC316896
Remote Similarity 0.6453 NPC475761
Remote Similarity 0.6449 NPC269340
Remote Similarity 0.6446 NPC223207
Remote Similarity 0.6446 NPC189116
Remote Similarity 0.6444 NPC191215
Remote Similarity 0.6444 NPC274089
Remote Similarity 0.6443 NPC283079
Remote Similarity 0.6438 NPC162104
Remote Similarity 0.6433 NPC129624
Remote Similarity 0.6429 NPC280022
Remote Similarity 0.6424 NPC3202
Remote Similarity 0.6424 NPC287401
Remote Similarity 0.6419 NPC210950
Remote Similarity 0.6419 NPC199738
Remote Similarity 0.6414 NPC268348
Remote Similarity 0.6412 NPC306804
Remote Similarity 0.641 NPC476978
Remote Similarity 0.6409 NPC470787
Remote Similarity 0.6409 NPC472540

Drug Structure

External Identifiers

TTD   DIB011713
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  470.27
ALogP  0.4886
MLogP  3.88
XLogP  6.25
HDA  4
HBD  1
Rotatable Bonds  13
TPSA  43.78
RO5 Violation  1