Drug Information

Drug ID:  NPD1005
Drug Name:  Alagebrium
Molecular Formula:  C13H14NOS
Canonical SMILES:  O=C(c1ccccc1)C[n+]1csc(c1C)C
Standard InCHI:  InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1
Standard InCHIKey:  LYLFQLCLUXOFOL-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1005

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
Remote Similarity 0.6933 NPC100726
Remote Similarity 0.6905 NPC80681
Remote Similarity 0.6848 NPC473878
Remote Similarity 0.6825 NPC138562
Remote Similarity 0.6807 NPC217021
Remote Similarity 0.6807 NPC470679
Remote Similarity 0.6802 NPC475920
Remote Similarity 0.676 NPC161143
Remote Similarity 0.6705 NPC469529
Remote Similarity 0.6705 NPC114637
Remote Similarity 0.6648 NPC73994
Remote Similarity 0.663 NPC268966
Remote Similarity 0.6628 NPC242116
Remote Similarity 0.6612 NPC238242
Remote Similarity 0.6603 NPC287895
Remote Similarity 0.6597 NPC106757
Remote Similarity 0.659 NPC265100
Remote Similarity 0.6587 NPC102664
Remote Similarity 0.6576 NPC103119
Remote Similarity 0.6576 NPC255909
Remote Similarity 0.6571 NPC70949
Remote Similarity 0.6559 NPC165538
Remote Similarity 0.6548 NPC471655
Remote Similarity 0.6536 NPC284775
Remote Similarity 0.6528 NPC88115
Remote Similarity 0.6522 NPC474259
Remote Similarity 0.6522 NPC477415
Remote Similarity 0.6522 NPC23476
Remote Similarity 0.6509 NPC472260
Remote Similarity 0.6503 NPC96016
Remote Similarity 0.6485 NPC470822
Remote Similarity 0.6474 NPC100104
Remote Similarity 0.6474 NPC470680
Remote Similarity 0.6471 NPC251391
Remote Similarity 0.6452 NPC122427
Remote Similarity 0.6444 NPC83774
Remote Similarity 0.6441 NPC91895
Remote Similarity 0.6429 NPC191415
Remote Similarity 0.6412 NPC70406
Remote Similarity 0.6407 NPC467188
Remote Similarity 0.6402 NPC106235
Remote Similarity 0.6402 NPC239660
Remote Similarity 0.6392 NPC75498
Remote Similarity 0.6391 NPC123906
Remote Similarity 0.638 NPC65408
Remote Similarity 0.6374 NPC61011
Remote Similarity 0.6364 NPC329961
Remote Similarity 0.6364 NPC42372
Remote Similarity 0.6359 NPC477003
Remote Similarity 0.6359 NPC257511
Remote Similarity 0.6353 NPC313889
Remote Similarity 0.6352 NPC71236
Remote Similarity 0.6333 NPC293216
Remote Similarity 0.6324 NPC295158
Remote Similarity 0.6322 NPC474492
Remote Similarity 0.6306 NPC273714
Remote Similarity 0.6303 NPC471574
Remote Similarity 0.6284 NPC477042
Remote Similarity 0.6284 NPC164228
Remote Similarity 0.628 NPC472288
Remote Similarity 0.6279 NPC281094
Remote Similarity 0.6271 NPC115232
Remote Similarity 0.627 NPC46895
Remote Similarity 0.6264 NPC237188
Remote Similarity 0.6264 NPC157583
Remote Similarity 0.6263 NPC221726
Remote Similarity 0.6263 NPC477414
Remote Similarity 0.6263 NPC225622
Remote Similarity 0.6258 NPC291517
Remote Similarity 0.6236 NPC41717
Remote Similarity 0.6235 NPC105811
Remote Similarity 0.6222 NPC262338
Remote Similarity 0.6221 NPC216713
Remote Similarity 0.6216 NPC159125
Remote Similarity 0.6213 NPC285731
Remote Similarity 0.6203 NPC469359
Remote Similarity 0.6196 NPC182940
Remote Similarity 0.619 NPC136002
Remote Similarity 0.619 NPC190329
Remote Similarity 0.6188 NPC313823
Remote Similarity 0.6186 NPC81535
Remote Similarity 0.6185 NPC161108
Remote Similarity 0.6185 NPC200214
Remote Similarity 0.618 NPC71132
Remote Similarity 0.6168 NPC238499
Remote Similarity 0.6167 NPC476103
Remote Similarity 0.6167 NPC471943
Remote Similarity 0.6166 NPC78767
Remote Similarity 0.6166 NPC473814
Remote Similarity 0.6164 NPC151779
Remote Similarity 0.6163 NPC148592
Remote Similarity 0.6162 NPC470677
Remote Similarity 0.6158 NPC476460
Remote Similarity 0.6149 NPC209362
Remote Similarity 0.6146 NPC294693
Remote Similarity 0.6146 NPC93390
Remote Similarity 0.614 NPC471957
Remote Similarity 0.6129 NPC102755
Remote Similarity 0.6127 NPC470823
Remote Similarity 0.6111 NPC24990
Remote Similarity 0.6094 NPC304203
Remote Similarity 0.6094 NPC326422
Remote Similarity 0.6089 NPC233380
Remote Similarity 0.6082 NPC272483
Remote Similarity 0.607 NPC145178
Remote Similarity 0.607 NPC14877
Remote Similarity 0.607 NPC475350
Remote Similarity 0.6067 NPC214106
Remote Similarity 0.6066 NPC139763
Remote Similarity 0.6064 NPC49051
Remote Similarity 0.6064 NPC282103
Remote Similarity 0.6064 NPC241025
Remote Similarity 0.6062 NPC475604
Remote Similarity 0.6056 NPC56233
Remote Similarity 0.6045 NPC293487
Remote Similarity 0.6039 NPC476566
Remote Similarity 0.6036 NPC114033
Remote Similarity 0.6036 NPC58268
Remote Similarity 0.6036 NPC129412
Remote Similarity 0.6036 NPC101130
Remote Similarity 0.6036 NPC88121
Remote Similarity 0.6034 NPC274981
Remote Similarity 0.6034 NPC478182
Remote Similarity 0.6033 NPC151635
Remote Similarity 0.6022 NPC79777
Remote Similarity 0.6021 NPC154339
Remote Similarity 0.6011 NPC207851
Remote Similarity 0.6011 NPC252572
Remote Similarity 0.601 NPC267343
Remote Similarity 0.6 NPC84827
Remote Similarity 0.6 NPC200743
Remote Similarity 0.6 NPC476080
Remote Similarity 0.6 NPC14113
Remote Similarity 0.6 NPC69277
Remote Similarity 0.6 NPC145885
Remote Similarity 0.6 NPC161242
Remote Similarity 0.6 NPC475534
Remote Similarity 0.5989 NPC76982
Remote Similarity 0.5988 NPC150259
Remote Similarity 0.598 NPC251036
Remote Similarity 0.5979 NPC133003
Remote Similarity 0.5976 NPC130655
Remote Similarity 0.5975 NPC475568
Remote Similarity 0.5968 NPC475330
Remote Similarity 0.5966 NPC229055
Remote Similarity 0.5963 NPC476140
Remote Similarity 0.5959 NPC47190
Remote Similarity 0.5949 NPC472116
Remote Similarity 0.5949 NPC48564
Remote Similarity 0.5949 NPC265605
Remote Similarity 0.5949 NPC182570
Remote Similarity 0.5944 NPC21174
Remote Similarity 0.5944 NPC271797
Remote Similarity 0.5941 NPC277157
Remote Similarity 0.5939 NPC237414
Remote Similarity 0.5939 NPC477004
Remote Similarity 0.5938 NPC324091
Remote Similarity 0.5936 NPC229160
Remote Similarity 0.5936 NPC25316
Remote Similarity 0.5936 NPC174652
Remote Similarity 0.5936 NPC249662
Remote Similarity 0.5936 NPC263485
Remote Similarity 0.5936 NPC234403
Remote Similarity 0.5932 NPC74357
Remote Similarity 0.593 NPC57398
Remote Similarity 0.5928 NPC200397
Remote Similarity 0.5928 NPC138596
Remote Similarity 0.5928 NPC473821
Remote Similarity 0.5928 NPC167200
Remote Similarity 0.5928 NPC14448
Remote Similarity 0.5928 NPC64661
Remote Similarity 0.5928 NPC98156
Remote Similarity 0.5928 NPC292434
Remote Similarity 0.5928 NPC195704
Remote Similarity 0.5926 NPC110158
Remote Similarity 0.5918 NPC74153
Remote Similarity 0.5918 NPC167710
Remote Similarity 0.5914 NPC64436
Remote Similarity 0.5914 NPC234987
Remote Similarity 0.5909 NPC121327
Remote Similarity 0.5907 NPC138370
Remote Similarity 0.5906 NPC190296
Remote Similarity 0.5902 NPC65080
Remote Similarity 0.59 NPC317701
Remote Similarity 0.5899 NPC213914
Remote Similarity 0.5897 NPC202812
Remote Similarity 0.5892 NPC469938
Remote Similarity 0.589 NPC187231
Remote Similarity 0.589 NPC471589
Remote Similarity 0.5889 NPC194881
Remote Similarity 0.5889 NPC478185
Remote Similarity 0.5888 NPC476143
Remote Similarity 0.5886 NPC257490
Remote Similarity 0.5882 NPC55772
Remote Similarity 0.5882 NPC248462
Remote Similarity 0.5882 NPC248041
Remote Similarity 0.5882 NPC11126
Remote Similarity 0.5882 NPC126709
Remote Similarity 0.5879 NPC256893
Remote Similarity 0.5879 NPC478183

Drug Structure

External Identifiers

TTD   DIB007569
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  232.08
ALogP  -0.4399
MLogP  2.56
XLogP  3.852
HDA  1
HBD  0
Rotatable Bonds  5
TPSA  49.19
RO5 Violation  0