Drug Information

Drug ID:  NPD3626
Drug Name:  Semagacestat
Molecular Formula:  C19H27N3O4
Canonical SMILES:  CC([C@@H](C(=N[C@H](C(=N[C@@H]1C(=O)N(C)CCc2c1cccc2)O)C)O)O)C
Standard InCHI:  InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1
Standard InCHIKey:  PKXWXXPNHIWQHW-RCBQFDQVSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3626

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 0.7914 NPC307357
Intermediate Similarity 0.7914 NPC46098
Intermediate Similarity 0.7914 NPC268841
Intermediate Similarity 0.7846 NPC200964
Intermediate Similarity 0.7803 NPC474082
Intermediate Similarity 0.7803 NPC175726
Intermediate Similarity 0.7803 NPC6975
Intermediate Similarity 0.7752 NPC470545
Intermediate Similarity 0.7746 NPC52748
Intermediate Similarity 0.7727 NPC252878
Intermediate Similarity 0.7717 NPC276949
Intermediate Similarity 0.7717 NPC35850
Intermediate Similarity 0.7704 NPC319766
Intermediate Similarity 0.7692 NPC477217
Intermediate Similarity 0.7692 NPC470546
Intermediate Similarity 0.7692 NPC201244
Intermediate Similarity 0.7674 NPC239357
Intermediate Similarity 0.7674 NPC470544
Intermediate Similarity 0.7669 NPC46427
Intermediate Similarity 0.766 NPC476259
Intermediate Similarity 0.7652 NPC202521
Intermediate Similarity 0.7643 NPC68865
Intermediate Similarity 0.7586 NPC135121
Intermediate Similarity 0.7576 NPC476990
Intermediate Similarity 0.7556 NPC101719
Intermediate Similarity 0.7552 NPC197682
Intermediate Similarity 0.7538 NPC285926
Intermediate Similarity 0.7538 NPC14672
Intermediate Similarity 0.7538 NPC315276
Intermediate Similarity 0.7519 NPC33742
Intermediate Similarity 0.7518 NPC127741
Intermediate Similarity 0.7517 NPC262077
Intermediate Similarity 0.75 NPC248283
Intermediate Similarity 0.7483 NPC2501
Intermediate Similarity 0.7483 NPC168113
Intermediate Similarity 0.7481 NPC222466
Intermediate Similarity 0.7465 NPC178662
Intermediate Similarity 0.7465 NPC476133
Intermediate Similarity 0.7465 NPC92784
Intermediate Similarity 0.7465 NPC470884
Intermediate Similarity 0.7465 NPC98424
Intermediate Similarity 0.7448 NPC315266
Intermediate Similarity 0.7431 NPC176226
Intermediate Similarity 0.7429 NPC287401
Intermediate Similarity 0.7424 NPC314992
Intermediate Similarity 0.7415 NPC471820
Intermediate Similarity 0.7415 NPC471821
Intermediate Similarity 0.741 NPC130309
Intermediate Similarity 0.7407 NPC35996
Intermediate Similarity 0.7391 NPC473322
Intermediate Similarity 0.7391 NPC469666
Intermediate Similarity 0.7388 NPC71684
Intermediate Similarity 0.7379 NPC476978
Intermediate Similarity 0.7361 NPC263493
Intermediate Similarity 0.7361 NPC269398
Intermediate Similarity 0.7338 NPC200589
Intermediate Similarity 0.7333 NPC122590
Intermediate Similarity 0.7313 NPC27833
Intermediate Similarity 0.731 NPC161069
Intermediate Similarity 0.731 NPC139326
Intermediate Similarity 0.7293 NPC237420
Intermediate Similarity 0.7292 NPC163392
Intermediate Similarity 0.7292 NPC239762
Intermediate Similarity 0.7286 NPC255447
Intermediate Similarity 0.7273 NPC2265
Intermediate Similarity 0.7273 NPC471265
Intermediate Similarity 0.7273 NPC471264
Intermediate Similarity 0.7266 NPC111428
Intermediate Similarity 0.7226 NPC22746
Intermediate Similarity 0.7218 NPC169328
Intermediate Similarity 0.7211 NPC209509
Intermediate Similarity 0.7211 NPC5620
Intermediate Similarity 0.7164 NPC220698
Intermediate Similarity 0.7164 NPC310467
Intermediate Similarity 0.7143 NPC197743
Intermediate Similarity 0.7143 NPC297145
Intermediate Similarity 0.7114 NPC145113
Intermediate Similarity 0.7114 NPC138775
Intermediate Similarity 0.7113 NPC246079
Intermediate Similarity 0.7095 NPC471680
Intermediate Similarity 0.7087 NPC473418
Intermediate Similarity 0.7067 NPC105717
Intermediate Similarity 0.7063 NPC471317
Intermediate Similarity 0.7059 NPC478015
Intermediate Similarity 0.7059 NPC478016
Intermediate Similarity 0.7059 NPC478014
Intermediate Similarity 0.7039 NPC162104
Intermediate Similarity 0.7031 NPC45033
Intermediate Similarity 0.702 NPC283783
Intermediate Similarity 0.702 NPC129666
Intermediate Similarity 0.7014 NPC141050
Intermediate Similarity 0.7008 NPC224610
Intermediate Similarity 0.7008 NPC88267
Intermediate Similarity 0.7008 NPC194390
Intermediate Similarity 0.7008 NPC113326
Intermediate Similarity 0.7007 NPC469427
Intermediate Similarity 0.7007 NPC469426
Intermediate Similarity 0.7 NPC329761
Intermediate Similarity 0.7 NPC225648
Remote Similarity 0.6993 NPC325479
Remote Similarity 0.6986 NPC132636
Remote Similarity 0.6972 NPC300315
Remote Similarity 0.697 NPC474584
Remote Similarity 0.6962 NPC471053
Remote Similarity 0.6962 NPC471052
Remote Similarity 0.6962 NPC471051
Remote Similarity 0.6954 NPC240848
Remote Similarity 0.694 NPC188010
Remote Similarity 0.6934 NPC302169
Remote Similarity 0.6934 NPC190663
Remote Similarity 0.6934 NPC80150
Remote Similarity 0.6929 NPC47667
Remote Similarity 0.6903 NPC476268
Remote Similarity 0.6883 NPC286551
Remote Similarity 0.6879 NPC1390
Remote Similarity 0.6879 NPC62104
Remote Similarity 0.6835 NPC160493
Remote Similarity 0.6835 NPC471527
Remote Similarity 0.6835 NPC469901
Remote Similarity 0.6825 NPC12730
Remote Similarity 0.6821 NPC314358
Remote Similarity 0.6821 NPC81026
Remote Similarity 0.6813 NPC63931
Remote Similarity 0.6803 NPC43755
Remote Similarity 0.6797 NPC202613
Remote Similarity 0.6794 NPC473676
Remote Similarity 0.6792 NPC73655
Remote Similarity 0.6783 NPC165726
Remote Similarity 0.6783 NPC213969
Remote Similarity 0.6776 NPC16188
Remote Similarity 0.6774 NPC473341
Remote Similarity 0.6772 NPC104345
Remote Similarity 0.6769 NPC474804
Remote Similarity 0.6769 NPC471447
Remote Similarity 0.6769 NPC327481
Remote Similarity 0.6769 NPC474973
Remote Similarity 0.6769 NPC130898
Remote Similarity 0.6757 NPC89489
Remote Similarity 0.6755 NPC313867
Remote Similarity 0.6755 NPC316008
Remote Similarity 0.6755 NPC266741
Remote Similarity 0.6753 NPC475168
Remote Similarity 0.6753 NPC7817
Remote Similarity 0.6748 NPC196091
Remote Similarity 0.6733 NPC468984
Remote Similarity 0.6733 NPC77905
Remote Similarity 0.6728 NPC209463
Remote Similarity 0.672 NPC25565
Remote Similarity 0.6716 NPC273814
Remote Similarity 0.6713 NPC89923
Remote Similarity 0.6713 NPC152850
Remote Similarity 0.6713 NPC71933
Remote Similarity 0.6713 NPC105114
Remote Similarity 0.6713 NPC239990
Remote Similarity 0.6708 NPC22883
Remote Similarity 0.6708 NPC5719
Remote Similarity 0.6708 NPC217804
Remote Similarity 0.6708 NPC210377
Remote Similarity 0.6707 NPC89831
Remote Similarity 0.6692 NPC143516
Remote Similarity 0.6692 NPC319579
Remote Similarity 0.6691 NPC477061
Remote Similarity 0.6691 NPC45777
Remote Similarity 0.6691 NPC197470
Remote Similarity 0.669 NPC474847
Remote Similarity 0.6689 NPC314388
Remote Similarity 0.6689 NPC315283
Remote Similarity 0.6688 NPC254798
Remote Similarity 0.6687 NPC280022
Remote Similarity 0.6667 NPC469898
Remote Similarity 0.6667 NPC262166
Remote Similarity 0.6667 NPC475439
Remote Similarity 0.6667 NPC164859
Remote Similarity 0.6667 NPC473501
Remote Similarity 0.6645 NPC322878
Remote Similarity 0.6645 NPC324081
Remote Similarity 0.6644 NPC242159
Remote Similarity 0.6644 NPC313694
Remote Similarity 0.6644 NPC246913
Remote Similarity 0.6643 NPC136453
Remote Similarity 0.6642 NPC329011
Remote Similarity 0.6627 NPC477462
Remote Similarity 0.6627 NPC26108
Remote Similarity 0.6626 NPC63040
Remote Similarity 0.6625 NPC154478
Remote Similarity 0.6624 NPC470902
Remote Similarity 0.6624 NPC39431
Remote Similarity 0.6622 NPC474855
Remote Similarity 0.6622 NPC76785
Remote Similarity 0.6622 NPC475318
Remote Similarity 0.6622 NPC476102
Remote Similarity 0.6622 NPC49577
Remote Similarity 0.6622 NPC474811
Remote Similarity 0.6622 NPC475598
Remote Similarity 0.6622 NPC260045
Remote Similarity 0.6622 NPC273907
Remote Similarity 0.6622 NPC9687
Remote Similarity 0.6622 NPC118099
Remote Similarity 0.6622 NPC474787
Remote Similarity 0.6622 NPC90194

Drug Structure

External Identifiers

TTD   DIB015876
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9843750
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  361.20
ALogP  -0.7359
MLogP  2.78
XLogP  2.074
HDA  7
HBD  3
Rotatable Bonds  12
TPSA  105.72
RO5 Violation  0