NPASS drugs

Drug Information

Drug ID:	NPD7438
Drug Name:	BACE inhibitors, De Novo
Molecular Formula:	C30H32N2O4S
Canonical SMILES:	COc1ccc(cc1)C[C@H](N(S(=O)(=O)Cc1ccccc1)C)C(=N[C@H](c1cccc2c1cccc2)C)O
Standard InCHI:	InChI=1S/C30H32N2O4S/c1-22(27-15-9-13-25-12-7-8-14-28(25)27)31-30(33)29(20-23-16-18-26(36-3)19-17-23)32(2)37(34,35)21-24-10-5-4-6-11-24/h4-19,22,29H,20-21H2,1-3H3,(H,31,33)/t22-,29-/m0/s1
Standard InCHIKey:	UIYTZKJYEDVNIJ-ZTOMLWHTSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7438

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	157
0.1-0.2	1200
0.2-0.3	4888
0.3-0.4	7778
0.4-0.5	6102
0.5-0.6	9324
0.6-0.7	1333
0.7-0.8	108
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	0.7658	NPC247298
Intermediate Similarity	0.7562	NPC245974
Intermediate Similarity	0.7516	NPC212850
Intermediate Similarity	0.7516	NPC83289
Intermediate Similarity	0.7516	NPC189724
Intermediate Similarity	0.75	NPC471314
Intermediate Similarity	0.75	NPC471315
Intermediate Similarity	0.7439	NPC52475
Intermediate Similarity	0.7394	NPC26601
Intermediate Similarity	0.7394	NPC18614
Intermediate Similarity	0.7358	NPC470925
Intermediate Similarity	0.7353	NPC233650
Intermediate Similarity	0.7347	NPC43275
Intermediate Similarity	0.7321	NPC195766
Intermediate Similarity	0.7321	NPC206736
Intermediate Similarity	0.731	NPC134858
Intermediate Similarity	0.731	NPC169743
Intermediate Similarity	0.7301	NPC90844
Intermediate Similarity	0.7301	NPC144863
Intermediate Similarity	0.7301	NPC95075
Intermediate Similarity	0.7301	NPC253883
Intermediate Similarity	0.7297	NPC289330
Intermediate Similarity	0.7297	NPC471308
Intermediate Similarity	0.7297	NPC53596
Intermediate Similarity	0.7297	NPC17388
Intermediate Similarity	0.7297	NPC160120
Intermediate Similarity	0.7284	NPC5462
Intermediate Similarity	0.7278	NPC221864
Intermediate Similarity	0.7273	NPC265473
Intermediate Similarity	0.7273	NPC276665
Intermediate Similarity	0.7235	NPC230956
Intermediate Similarity	0.7235	NPC119649
Intermediate Similarity	0.7235	NPC205255
Intermediate Similarity	0.7235	NPC235143
Intermediate Similarity	0.7235	NPC271388
Intermediate Similarity	0.7225	NPC210140
Intermediate Similarity	0.7225	NPC150879
Intermediate Similarity	0.7219	NPC79328
Intermediate Similarity	0.7213	NPC476565
Intermediate Similarity	0.7212	NPC219162
Intermediate Similarity	0.7212	NPC92541
Intermediate Similarity	0.7205	NPC222039
Intermediate Similarity	0.7205	NPC100478
Intermediate Similarity	0.7202	NPC123323
Intermediate Similarity	0.7202	NPC107602
Intermediate Similarity	0.7193	NPC79402
Intermediate Similarity	0.7193	NPC80759
Intermediate Similarity	0.7186	NPC275027
Intermediate Similarity	0.7181	NPC321133
Intermediate Similarity	0.7171	NPC95733
Intermediate Similarity	0.7171	NPC62101
Intermediate Similarity	0.7168	NPC42549
Intermediate Similarity	0.7168	NPC68328
Intermediate Similarity	0.7168	NPC268503
Intermediate Similarity	0.7168	NPC317272
Intermediate Similarity	0.7168	NPC240841
Intermediate Similarity	0.7168	NPC256012
Intermediate Similarity	0.7168	NPC250846
Intermediate Similarity	0.716	NPC247639
Intermediate Similarity	0.716	NPC186063
Intermediate Similarity	0.716	NPC25084
Intermediate Similarity	0.7158	NPC259350
Intermediate Similarity	0.7158	NPC223236
Intermediate Similarity	0.7152	NPC130941
Intermediate Similarity	0.7124	NPC29477
Intermediate Similarity	0.711	NPC209377
Intermediate Similarity	0.7105	NPC211218
Intermediate Similarity	0.7095	NPC311737
Intermediate Similarity	0.7095	NPC38458
Intermediate Similarity	0.7086	NPC66573
Intermediate Similarity	0.7076	NPC216816
Intermediate Similarity	0.7073	NPC185838
Intermediate Similarity	0.707	NPC471953
Intermediate Similarity	0.707	NPC274732
Intermediate Similarity	0.7069	NPC56887
Intermediate Similarity	0.7069	NPC223077
Intermediate Similarity	0.7069	NPC195392
Intermediate Similarity	0.7069	NPC193853
Intermediate Similarity	0.7067	NPC263835
Intermediate Similarity	0.7059	NPC29647
Intermediate Similarity	0.7048	NPC246587
Intermediate Similarity	0.7048	NPC476571
Intermediate Similarity	0.7048	NPC428
Intermediate Similarity	0.7048	NPC24233
Intermediate Similarity	0.7048	NPC147390
Intermediate Similarity	0.7048	NPC135538
Intermediate Similarity	0.7037	NPC474915
Intermediate Similarity	0.7037	NPC188163
Intermediate Similarity	0.7037	NPC213206
Intermediate Similarity	0.7037	NPC328750
Intermediate Similarity	0.7035	NPC166014
Intermediate Similarity	0.7035	NPC27410
Intermediate Similarity	0.7027	NPC82963
Intermediate Similarity	0.7025	NPC325568
Intermediate Similarity	0.7024	NPC326316
Intermediate Similarity	0.7024	NPC476568
Intermediate Similarity	0.7024	NPC127402
Intermediate Similarity	0.7024	NPC81733
Intermediate Similarity	0.7006	NPC231371
Intermediate Similarity	0.7006	NPC475215
Intermediate Similarity	0.7006	NPC108434
Intermediate Similarity	0.7006	NPC114102
Intermediate Similarity	0.7	NPC119068
Intermediate Similarity	0.7	NPC287757
Intermediate Similarity	0.7	NPC244112
Intermediate Similarity	0.7	NPC40496
Intermediate Similarity	0.7	NPC319320
Intermediate Similarity	0.7	NPC76079
Remote Similarity	0.6994	NPC60186
Remote Similarity	0.6988	NPC191376
Remote Similarity	0.6988	NPC179825
Remote Similarity	0.6988	NPC476151
Remote Similarity	0.6988	NPC321505
Remote Similarity	0.6977	NPC7393
Remote Similarity	0.6975	NPC314682
Remote Similarity	0.6973	NPC318805
Remote Similarity	0.6973	NPC41122
Remote Similarity	0.6971	NPC90984
Remote Similarity	0.6964	NPC97221
Remote Similarity	0.6964	NPC220858
Remote Similarity	0.6964	NPC88249
Remote Similarity	0.6964	NPC192768
Remote Similarity	0.6964	NPC151895
Remote Similarity	0.6961	NPC230276
Remote Similarity	0.6961	NPC257269
Remote Similarity	0.6961	NPC195538
Remote Similarity	0.6959	NPC317254
Remote Similarity	0.6954	NPC103916
Remote Similarity	0.6954	NPC324144
Remote Similarity	0.6954	NPC475393
Remote Similarity	0.6954	NPC1229
Remote Similarity	0.6951	NPC136860
Remote Similarity	0.6951	NPC128019
Remote Similarity	0.6951	NPC476567
Remote Similarity	0.6941	NPC56635
Remote Similarity	0.694	NPC302245
Remote Similarity	0.694	NPC95426
Remote Similarity	0.694	NPC16357
Remote Similarity	0.6932	NPC117188
Remote Similarity	0.6932	NPC205421
Remote Similarity	0.6932	NPC474931
Remote Similarity	0.6932	NPC158376
Remote Similarity	0.6932	NPC12053
Remote Similarity	0.6932	NPC145832
Remote Similarity	0.6932	NPC306555
Remote Similarity	0.6932	NPC81218
Remote Similarity	0.6928	NPC132771
Remote Similarity	0.6923	NPC251571
Remote Similarity	0.6923	NPC476202
Remote Similarity	0.6919	NPC476572
Remote Similarity	0.6918	NPC6854
Remote Similarity	0.6918	NPC313737
Remote Similarity	0.6918	NPC285078
Remote Similarity	0.6914	NPC212794
Remote Similarity	0.6914	NPC136508
Remote Similarity	0.6914	NPC306843
Remote Similarity	0.6914	NPC477563
Remote Similarity	0.6914	NPC96603
Remote Similarity	0.6914	NPC78222
Remote Similarity	0.6914	NPC13504
Remote Similarity	0.6914	NPC196447
Remote Similarity	0.6914	NPC253043
Remote Similarity	0.6905	NPC103379
Remote Similarity	0.6905	NPC477565
Remote Similarity	0.6905	NPC207824
Remote Similarity	0.6905	NPC60538
Remote Similarity	0.6902	NPC139783
Remote Similarity	0.6902	NPC65312
Remote Similarity	0.6901	NPC295691
Remote Similarity	0.6901	NPC193949
Remote Similarity	0.6901	NPC110416
Remote Similarity	0.6901	NPC189266
Remote Similarity	0.6901	NPC99659
Remote Similarity	0.6901	NPC2413
Remote Similarity	0.6901	NPC278799
Remote Similarity	0.6901	NPC127674
Remote Similarity	0.6901	NPC207757
Remote Similarity	0.6901	NPC249797
Remote Similarity	0.6901	NPC469817
Remote Similarity	0.6901	NPC5238
Remote Similarity	0.6901	NPC184026
Remote Similarity	0.6901	NPC39701
Remote Similarity	0.6901	NPC325871
Remote Similarity	0.6901	NPC54379
Remote Similarity	0.6901	NPC172765
Remote Similarity	0.6901	NPC276588
Remote Similarity	0.6901	NPC204828
Remote Similarity	0.6886	NPC324081
Remote Similarity	0.6886	NPC16107
Remote Similarity	0.6886	NPC210437
Remote Similarity	0.6886	NPC51957
Remote Similarity	0.6886	NPC106295
Remote Similarity	0.6886	NPC476144
Remote Similarity	0.6882	NPC206372
Remote Similarity	0.6882	NPC203424
Remote Similarity	0.6879	NPC329837
Remote Similarity	0.6875	NPC218530
Remote Similarity	0.6875	NPC81247
Remote Similarity	0.6875	NPC35627
Remote Similarity	0.6875	NPC476573

Drug Structure

NPD7438 OpenBabel08211712022D 38 41 0 0 1 0 0 0 0 0999 V2000 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 3.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 32 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 24 2 0 0 0 0 11 24 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 28 2 0 0 0 0 15 27 2 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 26 2 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 22 1 1 6 0 0 0 22 27 1 0 0 0 0 22 31 1 0 0 0 0 25 28 1 0 0 0 0 26 36 1 0 0 0 0 27 28 1 0 0 0 0 29 20 1 1 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 3 0 0 0 30 33 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 34 37 2 0 0 0 0 35 37 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015446
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	516.21
ALogP	-1.1619
MLogP	3.99
XLogP	9.692
HDA	5
HBD	1
Rotatable Bonds	14
TPSA	87.58
RO5 Violation	1