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.


  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

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