Drug Information

Drug ID:  NPD2103
Drug Name:  Isothipendyl
Molecular Formula:  C16H19N3S
Canonical SMILES:  CN(C(CN1c2ccccc2Sc2c1nccc2)C)C
Standard InCHI:  InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3
Standard InCHIKey:  OQJBSDFFQWMKBQ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD2103

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 0.7292 NPC84268
Intermediate Similarity 0.7151 NPC469308
Intermediate Similarity 0.7081 NPC320863
Remote Similarity 0.6993 NPC135488
Remote Similarity 0.6918 NPC473901
Remote Similarity 0.6905 NPC120070
Remote Similarity 0.6875 NPC317054
Remote Similarity 0.6863 NPC476322
Remote Similarity 0.6853 NPC231655
Remote Similarity 0.6826 NPC40070
Remote Similarity 0.6824 NPC469897
Remote Similarity 0.677 NPC314102
Remote Similarity 0.677 NPC251722
Remote Similarity 0.6752 NPC476131
Remote Similarity 0.6732 NPC56856
Remote Similarity 0.6709 NPC69914
Remote Similarity 0.6688 NPC287895
Remote Similarity 0.6667 NPC101165
Remote Similarity 0.6667 NPC265605
Remote Similarity 0.6667 NPC83987
Remote Similarity 0.6667 NPC48564
Remote Similarity 0.6667 NPC182570
Remote Similarity 0.6667 NPC471322
Remote Similarity 0.6645 NPC11863
Remote Similarity 0.6623 NPC297486
Remote Similarity 0.6623 NPC240136
Remote Similarity 0.6623 NPC471402
Remote Similarity 0.6603 NPC245244
Remote Similarity 0.6603 NPC273714
Remote Similarity 0.6603 NPC146373
Remote Similarity 0.6603 NPC166424
Remote Similarity 0.6599 NPC27802
Remote Similarity 0.6581 NPC46358
Remote Similarity 0.6579 NPC91958
Remote Similarity 0.6566 NPC20144
Remote Similarity 0.6516 NPC329825
Remote Similarity 0.6514 NPC470203
Remote Similarity 0.6512 NPC476219
Remote Similarity 0.6507 NPC76540
Remote Similarity 0.65 NPC282398
Remote Similarity 0.6491 NPC470233
Remote Similarity 0.6485 NPC32002
Remote Similarity 0.6485 NPC315348
Remote Similarity 0.6485 NPC316811
Remote Similarity 0.6478 NPC473417
Remote Similarity 0.6474 NPC290094
Remote Similarity 0.6471 NPC143603
Remote Similarity 0.6457 NPC470204
Remote Similarity 0.6425 NPC91895
Remote Similarity 0.6424 NPC143156
Remote Similarity 0.6402 NPC216159
Remote Similarity 0.6364 NPC150259
Remote Similarity 0.6352 NPC202957
Remote Similarity 0.6352 NPC169625
Remote Similarity 0.6348 NPC195507
Remote Similarity 0.6348 NPC2165
Remote Similarity 0.6329 NPC27740
Remote Similarity 0.6316 NPC321617
Remote Similarity 0.6316 NPC470111
Remote Similarity 0.6312 NPC471311
Remote Similarity 0.6312 NPC471313
Remote Similarity 0.6294 NPC204141
Remote Similarity 0.6294 NPC86288
Remote Similarity 0.6291 NPC235843
Remote Similarity 0.6287 NPC88097
Remote Similarity 0.6273 NPC89490
Remote Similarity 0.6271 NPC122141
Remote Similarity 0.6264 NPC314557
Remote Similarity 0.6258 NPC256893
Remote Similarity 0.625 NPC66699
Remote Similarity 0.625 NPC476140
Remote Similarity 0.6243 NPC74382
Remote Similarity 0.6243 NPC206251
Remote Similarity 0.6236 NPC225018
Remote Similarity 0.6235 NPC329896
Remote Similarity 0.6235 NPC475090
Remote Similarity 0.6235 NPC475105
Remote Similarity 0.6233 NPC328877
Remote Similarity 0.6229 NPC476297
Remote Similarity 0.6228 NPC169433
Remote Similarity 0.6221 NPC201380
Remote Similarity 0.6221 NPC179787
Remote Similarity 0.6215 NPC56765
Remote Similarity 0.6211 NPC224327
Remote Similarity 0.6207 NPC470823
Remote Similarity 0.6201 NPC478182
Remote Similarity 0.62 NPC175916
Remote Similarity 0.6196 NPC315715
Remote Similarity 0.6196 NPC280852
Remote Similarity 0.6193 NPC476464
Remote Similarity 0.619 NPC73767
Remote Similarity 0.6188 NPC69277
Remote Similarity 0.6185 NPC321911
Remote Similarity 0.6183 NPC16659
Remote Similarity 0.6181 NPC213774
Remote Similarity 0.6171 NPC325903
Remote Similarity 0.6163 NPC143872
Remote Similarity 0.6163 NPC63545
Remote Similarity 0.6158 NPC124636
Remote Similarity 0.6154 NPC469784
Remote Similarity 0.6154 NPC469761
Remote Similarity 0.6154 NPC469767
Remote Similarity 0.6154 NPC469779
Remote Similarity 0.6154 NPC469768
Remote Similarity 0.6154 NPC469780
Remote Similarity 0.6154 NPC469783
Remote Similarity 0.6149 NPC75999
Remote Similarity 0.6149 NPC151779
Remote Similarity 0.6145 NPC253687
Remote Similarity 0.6129 NPC265710
Remote Similarity 0.6127 NPC193370
Remote Similarity 0.6127 NPC469811
Remote Similarity 0.6126 NPC472289
Remote Similarity 0.6118 NPC88121
Remote Similarity 0.6118 NPC469766
Remote Similarity 0.6114 NPC216713
Remote Similarity 0.6105 NPC285731
Remote Similarity 0.6102 NPC51054
Remote Similarity 0.6095 NPC110126
Remote Similarity 0.609 NPC81561
Remote Similarity 0.608 NPC182507
Remote Similarity 0.608 NPC161108
Remote Similarity 0.608 NPC138842
Remote Similarity 0.608 NPC200214
Remote Similarity 0.6071 NPC65408
Remote Similarity 0.6071 NPC84911
Remote Similarity 0.6067 NPC129721
Remote Similarity 0.6064 NPC307191
Remote Similarity 0.6061 NPC324611
Remote Similarity 0.6056 NPC59779
Remote Similarity 0.6056 NPC471177
Remote Similarity 0.6056 NPC124542
Remote Similarity 0.6048 NPC198988
Remote Similarity 0.6044 NPC56233
Remote Similarity 0.6044 NPC49217
Remote Similarity 0.6042 NPC255909
Remote Similarity 0.6034 NPC21605
Remote Similarity 0.6034 NPC318065
Remote Similarity 0.6034 NPC114209
Remote Similarity 0.6034 NPC471957
Remote Similarity 0.6034 NPC293487
Remote Similarity 0.6034 NPC206819
Remote Similarity 0.6034 NPC477591
Remote Similarity 0.6034 NPC300238
Remote Similarity 0.6026 NPC148140
Remote Similarity 0.602 NPC214827
Remote Similarity 0.602 NPC314930
Remote Similarity 0.6012 NPC96102
Remote Similarity 0.6012 NPC325252
Remote Similarity 0.6012 NPC29886
Remote Similarity 0.6012 NPC261195
Remote Similarity 0.6011 NPC164228
Remote Similarity 0.6 NPC255229
Remote Similarity 0.6 NPC108011
Remote Similarity 0.6 NPC81229
Remote Similarity 0.6 NPC104483
Remote Similarity 0.6 NPC25899
Remote Similarity 0.5989 NPC473380
Remote Similarity 0.5989 NPC240088
Remote Similarity 0.5988 NPC42483
Remote Similarity 0.5988 NPC477977
Remote Similarity 0.5978 NPC236711
Remote Similarity 0.5978 NPC116961
Remote Similarity 0.5976 NPC471312
Remote Similarity 0.5976 NPC105127
Remote Similarity 0.5966 NPC53947
Remote Similarity 0.5964 NPC82295
Remote Similarity 0.5959 NPC103119
Remote Similarity 0.5956 NPC478183
Remote Similarity 0.5951 NPC147810
Remote Similarity 0.5949 NPC162689
Remote Similarity 0.5949 NPC54102
Remote Similarity 0.5947 NPC471609
Remote Similarity 0.5946 NPC201634
Remote Similarity 0.5944 NPC474880
Remote Similarity 0.5944 NPC475990
Remote Similarity 0.5944 NPC221786
Remote Similarity 0.5944 NPC41257
Remote Similarity 0.5943 NPC477974
Remote Similarity 0.5936 NPC150048
Remote Similarity 0.5936 NPC203754
Remote Similarity 0.5934 NPC478184
Remote Similarity 0.5934 NPC90723
Remote Similarity 0.5934 NPC317105
Remote Similarity 0.5933 NPC173344
Remote Similarity 0.5932 NPC469975
Remote Similarity 0.5931 NPC475024
Remote Similarity 0.593 NPC473868
Remote Similarity 0.593 NPC63157
Remote Similarity 0.5926 NPC122718
Remote Similarity 0.592 NPC469525
Remote Similarity 0.592 NPC314372
Remote Similarity 0.5917 NPC328029
Remote Similarity 0.5915 NPC212125
Remote Similarity 0.5912 NPC215584
Remote Similarity 0.5912 NPC229173
Remote Similarity 0.5912 NPC44773
Remote Similarity 0.5905 NPC149014
Remote Similarity 0.5904 NPC248454
Remote Similarity 0.5902 NPC471178

Drug Structure

External Identifiers

TTD  
DrugBank   DB08802
ChEMBL   CHEMBL2111066
IUPHAR/BPS  
PharmaGKB   PA165958421
KEGG Drug   D08091
PubChem CID  
ChEBI   135183
CAS Number  482-15-5

Drug Properties

Molecular Weight  285.13
ALogP  0.8341
MLogP  2.78
XLogP  3.567
HDA  3
HBD  0
Rotatable Bonds  6
TPSA  44.67
RO5 Violation  0