Drug Information

Drug ID:  NPD2104
Drug Name:  Prothipendyl
Molecular Formula:  C16H19N3S
Canonical SMILES:  CN(CCCN1c2ccccc2Sc2c1nccc2)C
Standard InCHI:  InChI=1S/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3
Standard InCHIKey:  JTTAUPUMOLRVRA-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2104

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 0.7394 NPC84268
Intermediate Similarity 0.717 NPC320863
Intermediate Similarity 0.7086 NPC135488
Intermediate Similarity 0.7043 NPC469308
Intermediate Similarity 0.7014 NPC473901
Remote Similarity 0.6954 NPC476322
Remote Similarity 0.695 NPC231655
Remote Similarity 0.6886 NPC120070
Remote Similarity 0.6859 NPC101165
Remote Similarity 0.6859 NPC471322
Remote Similarity 0.6855 NPC251722
Remote Similarity 0.6855 NPC314102
Remote Similarity 0.6839 NPC476131
Remote Similarity 0.6821 NPC56856
Remote Similarity 0.6795 NPC69914
Remote Similarity 0.6774 NPC287895
Remote Similarity 0.6763 NPC83987
Remote Similarity 0.6761 NPC317054
Remote Similarity 0.6755 NPC48564
Remote Similarity 0.6755 NPC265605
Remote Similarity 0.6755 NPC182570
Remote Similarity 0.6733 NPC11863
Remote Similarity 0.6711 NPC240136
Remote Similarity 0.6711 NPC297486
Remote Similarity 0.6711 NPC471402
Remote Similarity 0.6707 NPC40070
Remote Similarity 0.669 NPC27802
Remote Similarity 0.6688 NPC146373
Remote Similarity 0.6688 NPC273714
Remote Similarity 0.6688 NPC245244
Remote Similarity 0.6688 NPC166424
Remote Similarity 0.6667 NPC46358
Remote Similarity 0.6667 NPC91958
Remote Similarity 0.6608 NPC469897
Remote Similarity 0.6601 NPC329825
Remote Similarity 0.6597 NPC76540
Remote Similarity 0.6582 NPC282398
Remote Similarity 0.6568 NPC470233
Remote Similarity 0.6564 NPC316811
Remote Similarity 0.6564 NPC32002
Remote Similarity 0.6564 NPC315348
Remote Similarity 0.6558 NPC290094
Remote Similarity 0.6556 NPC143603
Remote Similarity 0.6497 NPC471311
Remote Similarity 0.6497 NPC471313
Remote Similarity 0.6491 NPC476219
Remote Similarity 0.6467 NPC86288
Remote Similarity 0.6456 NPC473417
Remote Similarity 0.6442 NPC150259
Remote Similarity 0.6433 NPC202957
Remote Similarity 0.6433 NPC169625
Remote Similarity 0.641 NPC27740
Remote Similarity 0.64 NPC470203
Remote Similarity 0.6376 NPC235843
Remote Similarity 0.6352 NPC89490
Remote Similarity 0.6347 NPC20144
Remote Similarity 0.6343 NPC470204
Remote Similarity 0.6335 NPC256893
Remote Similarity 0.6329 NPC476140
Remote Similarity 0.6319 NPC328877
Remote Similarity 0.6313 NPC91895
Remote Similarity 0.6312 NPC475105
Remote Similarity 0.6312 NPC329896
Remote Similarity 0.6312 NPC475090
Remote Similarity 0.6303 NPC169433
Remote Similarity 0.6291 NPC143156
Remote Similarity 0.628 NPC216159
Remote Similarity 0.6279 NPC470823
Remote Similarity 0.6277 NPC472289
Remote Similarity 0.6272 NPC285731
Remote Similarity 0.6268 NPC213774
Remote Similarity 0.6266 NPC69277
Remote Similarity 0.6265 NPC110126
Remote Similarity 0.6265 NPC73767
Remote Similarity 0.6264 NPC476464
Remote Similarity 0.6243 NPC138842
Remote Similarity 0.6236 NPC2165
Remote Similarity 0.6236 NPC195507
Remote Similarity 0.6235 NPC143872
Remote Similarity 0.6231 NPC66699
Remote Similarity 0.6228 NPC469761
Remote Similarity 0.6228 NPC469779
Remote Similarity 0.6228 NPC469767
Remote Similarity 0.6228 NPC469768
Remote Similarity 0.6228 NPC469784
Remote Similarity 0.6228 NPC469780
Remote Similarity 0.6228 NPC469783
Remote Similarity 0.6226 NPC75999
Remote Similarity 0.6226 NPC151779
Remote Similarity 0.6207 NPC476297
Remote Similarity 0.6199 NPC470111
Remote Similarity 0.6199 NPC321617
Remote Similarity 0.6193 NPC56765
Remote Similarity 0.619 NPC255909
Remote Similarity 0.619 NPC469766
Remote Similarity 0.6185 NPC216713
Remote Similarity 0.6181 NPC175916
Remote Similarity 0.6169 NPC81561
Remote Similarity 0.6162 NPC164228
Remote Similarity 0.6158 NPC122141
Remote Similarity 0.6154 NPC314557
Remote Similarity 0.6149 NPC161108
Remote Similarity 0.6149 NPC200214
Remote Similarity 0.6145 NPC471312
Remote Similarity 0.6145 NPC84911
Remote Similarity 0.6145 NPC105127
Remote Similarity 0.6145 NPC65408
Remote Similarity 0.6139 NPC124636
Remote Similarity 0.6138 NPC206251
Remote Similarity 0.6138 NPC74382
Remote Similarity 0.6136 NPC129721
Remote Similarity 0.6135 NPC324611
Remote Similarity 0.6124 NPC253687
Remote Similarity 0.6124 NPC225018
Remote Similarity 0.6124 NPC471177
Remote Similarity 0.6124 NPC59779
Remote Similarity 0.6124 NPC124542
Remote Similarity 0.6111 NPC49217
Remote Similarity 0.6108 NPC193370
Remote Similarity 0.6105 NPC179787
Remote Similarity 0.6105 NPC103119
Remote Similarity 0.6105 NPC471957
Remote Similarity 0.6105 NPC21605
Remote Similarity 0.6105 NPC201380
Remote Similarity 0.6105 NPC224327
Remote Similarity 0.6104 NPC148140
Remote Similarity 0.6099 NPC201634
Remote Similarity 0.6089 NPC478182
Remote Similarity 0.6087 NPC315715
Remote Similarity 0.6084 NPC29886
Remote Similarity 0.6084 NPC96102
Remote Similarity 0.6084 NPC261195
Remote Similarity 0.6082 NPC204141
Remote Similarity 0.608 NPC51054
Remote Similarity 0.6075 NPC16659
Remote Similarity 0.6071 NPC88097
Remote Similarity 0.6071 NPC104483
Remote Similarity 0.6069 NPC321911
Remote Similarity 0.6059 NPC477977
Remote Similarity 0.6057 NPC325903
Remote Similarity 0.6056 NPC471178
Remote Similarity 0.6047 NPC63545
Remote Similarity 0.6044 NPC116961
Remote Similarity 0.6037 NPC82295
Remote Similarity 0.6036 NPC59084
Remote Similarity 0.6034 NPC148592
Remote Similarity 0.6034 NPC53947
Remote Similarity 0.6026 NPC162689
Remote Similarity 0.6026 NPC54102
Remote Similarity 0.6022 NPC265710
Remote Similarity 0.6012 NPC477974
Remote Similarity 0.6012 NPC469811
Remote Similarity 0.6011 NPC206819
Remote Similarity 0.6011 NPC318065
Remote Similarity 0.6 NPC88121
Remote Similarity 0.6 NPC90723
Remote Similarity 0.6 NPC280852
Remote Similarity 0.6 NPC63157
Remote Similarity 0.6 NPC122718
Remote Similarity 0.6 NPC473868
Remote Similarity 0.5988 NPC328029
Remote Similarity 0.5988 NPC212125
Remote Similarity 0.5988 NPC314372
Remote Similarity 0.5978 NPC44773
Remote Similarity 0.5978 NPC215584
Remote Similarity 0.5968 NPC248454
Remote Similarity 0.5965 NPC190296
Remote Similarity 0.5957 NPC307191
Remote Similarity 0.5956 NPC164664
Remote Similarity 0.5955 NPC167635
Remote Similarity 0.5955 NPC286427
Remote Similarity 0.5955 NPC193740
Remote Similarity 0.5954 NPC288838
Remote Similarity 0.5952 NPC125746
Remote Similarity 0.5951 NPC313823
Remote Similarity 0.5949 NPC215519
Remote Similarity 0.5943 NPC105818
Remote Similarity 0.5943 NPC24678
Remote Similarity 0.5941 NPC279081
Remote Similarity 0.5941 NPC2949
Remote Similarity 0.5934 NPC56233
Remote Similarity 0.5931 NPC147810
Remote Similarity 0.5928 NPC198988
Remote Similarity 0.5922 NPC41257
Remote Similarity 0.5922 NPC477591
Remote Similarity 0.5922 NPC293487
Remote Similarity 0.5922 NPC300238
Remote Similarity 0.592 NPC114209
Remote Similarity 0.5914 NPC150048
Remote Similarity 0.5914 NPC203754
Remote Similarity 0.5913 NPC173344
Remote Similarity 0.5912 NPC478184
Remote Similarity 0.5912 NPC317105
Remote Similarity 0.59 NPC182507
Remote Similarity 0.5897 NPC476566
Remote Similarity 0.5895 NPC108011
Remote Similarity 0.5889 NPC25899
Remote Similarity 0.5885 NPC149014
Remote Similarity 0.5882 NPC473380
Remote Similarity 0.5882 NPC240088

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  285.13
ALogP  0.5568
MLogP  2.78
XLogP  3.465
HDA  3
HBD  0
Rotatable Bonds  6
TPSA  44.67
RO5 Violation  0