Drug Information

Drug ID:  NPD6521
Drug Name:  Telcagepant
Molecular Formula:  C26H27F5N6O3
Canonical SMILES:  OC(=N[C@@H]1CC[C@H](CN(C1=O)CC(F)(F)F)c1cccc(c1F)F)N1CCC(CC1)n1c(O)nc2c1cccn2
Standard InCHI:  InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1
Standard InCHIKey:  CGDZXLJGHVKVIE-DNVCBOLYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6521

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 0.7895 NPC317054
Intermediate Similarity 0.7632 NPC56233
Intermediate Similarity 0.7292 NPC478185
Intermediate Similarity 0.7254 NPC478182
Intermediate Similarity 0.7196 NPC116555
Intermediate Similarity 0.7188 NPC293487
Intermediate Similarity 0.7165 NPC478184
Intermediate Similarity 0.7156 NPC469308
Intermediate Similarity 0.7124 NPC69843
Intermediate Similarity 0.7092 NPC478183
Intermediate Similarity 0.7064 NPC471603
Intermediate Similarity 0.7054 NPC40455
Intermediate Similarity 0.7053 NPC40070
Intermediate Similarity 0.7053 NPC473763
Intermediate Similarity 0.7053 NPC117244
Intermediate Similarity 0.703 NPC24864
Intermediate Similarity 0.702 NPC32534
Intermediate Similarity 0.7014 NPC267811
Intermediate Similarity 0.701 NPC228835
Remote Similarity 0.698 NPC11126
Remote Similarity 0.6968 NPC470732
Remote Similarity 0.6943 NPC476219
Remote Similarity 0.6943 NPC476297
Remote Similarity 0.6942 NPC94752
Remote Similarity 0.6939 NPC194881
Remote Similarity 0.6939 NPC470203
Remote Similarity 0.6935 NPC91895
Remote Similarity 0.6903 NPC476817
Remote Similarity 0.69 NPC116622
Remote Similarity 0.6898 NPC473376
Remote Similarity 0.6897 NPC248462
Remote Similarity 0.6893 NPC308931
Remote Similarity 0.6893 NPC476341
Remote Similarity 0.6893 NPC99939
Remote Similarity 0.6892 NPC470731
Remote Similarity 0.6892 NPC147983
Remote Similarity 0.6892 NPC177996
Remote Similarity 0.6888 NPC470204
Remote Similarity 0.6878 NPC282247
Remote Similarity 0.6875 NPC472289
Remote Similarity 0.6866 NPC161861
Remote Similarity 0.6864 NPC72956
Remote Similarity 0.6864 NPC54981
Remote Similarity 0.6863 NPC16659
Remote Similarity 0.686 NPC17273
Remote Similarity 0.686 NPC141612
Remote Similarity 0.686 NPC135601
Remote Similarity 0.6859 NPC470111
Remote Similarity 0.6858 NPC327095
Remote Similarity 0.6858 NPC312942
Remote Similarity 0.6858 NPC253987
Remote Similarity 0.6853 NPC225018
Remote Similarity 0.6839 NPC470233
Remote Similarity 0.6833 NPC153980
Remote Similarity 0.6833 NPC471193
Remote Similarity 0.6833 NPC6865
Remote Similarity 0.6833 NPC471194
Remote Similarity 0.6832 NPC469938
Remote Similarity 0.6828 NPC65408
Remote Similarity 0.6827 NPC17059
Remote Similarity 0.6814 NPC265710
Remote Similarity 0.6814 NPC12649
Remote Similarity 0.6798 NPC19170
Remote Similarity 0.6774 NPC317701
Remote Similarity 0.6765 NPC157583
Remote Similarity 0.6763 NPC21429
Remote Similarity 0.6751 NPC295452
Remote Similarity 0.6751 NPC171393
Remote Similarity 0.6741 NPC471192
Remote Similarity 0.6727 NPC71238
Remote Similarity 0.6717 NPC122141
Remote Similarity 0.671 NPC297862
Remote Similarity 0.6699 NPC62749
Remote Similarity 0.6699 NPC15840
Remote Similarity 0.6699 NPC478077
Remote Similarity 0.6698 NPC474916
Remote Similarity 0.6683 NPC473380
Remote Similarity 0.6683 NPC64436
Remote Similarity 0.6683 NPC240088
Remote Similarity 0.6667 NPC476491
Remote Similarity 0.6667 NPC113626
Remote Similarity 0.6667 NPC191415
Remote Similarity 0.6652 NPC54744
Remote Similarity 0.665 NPC271797
Remote Similarity 0.665 NPC21174
Remote Similarity 0.6637 NPC238945
Remote Similarity 0.6636 NPC471191
Remote Similarity 0.6636 NPC238457
Remote Similarity 0.6635 NPC102755
Remote Similarity 0.6635 NPC213629
Remote Similarity 0.6634 NPC280852
Remote Similarity 0.6632 NPC478186
Remote Similarity 0.6624 NPC267078
Remote Similarity 0.6624 NPC935
Remote Similarity 0.662 NPC474389
Remote Similarity 0.662 NPC471386
Remote Similarity 0.6618 NPC73994
Remote Similarity 0.6609 NPC477176
Remote Similarity 0.6609 NPC470729
Remote Similarity 0.6608 NPC473310
Remote Similarity 0.6603 NPC108011
Remote Similarity 0.6602 NPC234987
Remote Similarity 0.6596 NPC474357
Remote Similarity 0.6584 NPC114637
Remote Similarity 0.6581 NPC470323
Remote Similarity 0.6581 NPC474877
Remote Similarity 0.6562 NPC320968
Remote Similarity 0.6562 NPC242923
Remote Similarity 0.6558 NPC294693
Remote Similarity 0.6557 NPC255909
Remote Similarity 0.6555 NPC143533
Remote Similarity 0.6548 NPC325903
Remote Similarity 0.6546 NPC63545
Remote Similarity 0.6544 NPC265576
Remote Similarity 0.6538 NPC470730
Remote Similarity 0.6538 NPC477175
Remote Similarity 0.6532 NPC54420
Remote Similarity 0.6526 NPC324091
Remote Similarity 0.6524 NPC477003
Remote Similarity 0.6524 NPC107160
Remote Similarity 0.6524 NPC467063
Remote Similarity 0.6522 NPC83774
Remote Similarity 0.6516 NPC472259
Remote Similarity 0.6515 NPC120070
Remote Similarity 0.6514 NPC81535
Remote Similarity 0.6513 NPC179787
Remote Similarity 0.6513 NPC114209
Remote Similarity 0.6513 NPC201380
Remote Similarity 0.6513 NPC469811
Remote Similarity 0.6512 NPC326422
Remote Similarity 0.6511 NPC475969
Remote Similarity 0.6511 NPC475859
Remote Similarity 0.6509 NPC472323
Remote Similarity 0.6507 NPC307191
Remote Similarity 0.6505 NPC469529
Remote Similarity 0.65 NPC57398
Remote Similarity 0.6497 NPC469975
Remote Similarity 0.6497 NPC472260
Remote Similarity 0.6496 NPC156003
Remote Similarity 0.6493 NPC133003
Remote Similarity 0.6483 NPC165743
Remote Similarity 0.648 NPC321911
Remote Similarity 0.648 NPC282531
Remote Similarity 0.6479 NPC321708
Remote Similarity 0.6477 NPC20144
Remote Similarity 0.6476 NPC470205
Remote Similarity 0.6473 NPC162860
Remote Similarity 0.6468 NPC171317
Remote Similarity 0.6468 NPC212213
Remote Similarity 0.6468 NPC239954
Remote Similarity 0.6466 NPC64216
Remote Similarity 0.6466 NPC130570
Remote Similarity 0.6465 NPC281094
Remote Similarity 0.6463 NPC281049
Remote Similarity 0.6459 NPC61011
Remote Similarity 0.6459 NPC314281
Remote Similarity 0.6459 NPC40530
Remote Similarity 0.6459 NPC91179
Remote Similarity 0.6453 NPC2165
Remote Similarity 0.6453 NPC195507
Remote Similarity 0.6452 NPC128244
Remote Similarity 0.645 NPC472832
Remote Similarity 0.645 NPC18308
Remote Similarity 0.6445 NPC258480
Remote Similarity 0.6445 NPC472119
Remote Similarity 0.6442 NPC237188
Remote Similarity 0.6438 NPC201266
Remote Similarity 0.6438 NPC268744
Remote Similarity 0.6438 NPC474318
Remote Similarity 0.6438 NPC220797
Remote Similarity 0.6438 NPC475914
Remote Similarity 0.6438 NPC153123
Remote Similarity 0.6435 NPC198673
Remote Similarity 0.6432 NPC221100
Remote Similarity 0.6432 NPC234078
Remote Similarity 0.6425 NPC471579
Remote Similarity 0.6422 NPC49217
Remote Similarity 0.6419 NPC476460
Remote Similarity 0.6418 NPC477591
Remote Similarity 0.6415 NPC79062
Remote Similarity 0.6415 NPC472107
Remote Similarity 0.6413 NPC475288
Remote Similarity 0.641 NPC470440
Remote Similarity 0.6409 NPC121327
Remote Similarity 0.6409 NPC269203
Remote Similarity 0.6409 NPC77241
Remote Similarity 0.6409 NPC13456
Remote Similarity 0.6409 NPC166209
Remote Similarity 0.6404 NPC317105
Remote Similarity 0.64 NPC478158
Remote Similarity 0.6393 NPC168911
Remote Similarity 0.6391 NPC477714
Remote Similarity 0.6389 NPC216550
Remote Similarity 0.6388 NPC75634
Remote Similarity 0.6387 NPC314102
Remote Similarity 0.6387 NPC251722
Remote Similarity 0.6385 NPC66210
Remote Similarity 0.6384 NPC243850
Remote Similarity 0.6383 NPC323244
Remote Similarity 0.6382 NPC472833

Drug Structure

External Identifiers

TTD   DCL000245
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11319053
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  566.21
ALogP  -0.1745
MLogP  2.78
XLogP  5.149
HDA  8
HBD  2
Rotatable Bonds  13
TPSA  107.08
RO5 Violation  1