NPASS drugs

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.

Range	Similarity Score Range
0-0.1	87
0.1-0.2	537
0.2-0.3	2454
0.3-0.4	12530
0.4-0.5	12681
0.5-0.6	2104
0.6-0.7	398
0.7-0.8	99
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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

NPD3626 OpenBabel08211703112D 29 30 0 0 1 0 0 0 0 0999 V2000 4.9431 -4.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 -5.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 -4.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9227 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9227 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0567 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0567 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -4.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 -3.7535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1906 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -1.1235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7650 -3.6629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8983 -2.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8094 -3.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0764 -4.0483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 -2.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 -2.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -2.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5869 -2.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 -1.6828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2755 -2.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7903 -3.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -1.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 22 1 0 0 0 0 12 3 1 1 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 6 0 0 0 16 11 1 1 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 21 2 3 0 0 0 17 24 1 0 0 0 0 18 20 2 3 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

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