Drug Information

Drug ID:  NPD1167
Drug Name:  Topiroxostat
Molecular Formula:  C13H8N6
Canonical SMILES:  N#Cc1nccc(c1)c1[nH]nc(n1)c1ccncc1
Standard InCHI:  InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)
Standard InCHIKey:  UBVZQGOVTLIHLH-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1167

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 0.7598 NPC317054
Intermediate Similarity 0.7403 NPC471579
Intermediate Similarity 0.7191 NPC470204
Intermediate Similarity 0.7151 NPC470203
Intermediate Similarity 0.7011 NPC143872
Intermediate Similarity 0.7 NPC122141
Remote Similarity 0.6935 NPC469308
Remote Similarity 0.6919 NPC230002
Remote Similarity 0.6919 NPC279081
Remote Similarity 0.6875 NPC114209
Remote Similarity 0.6854 NPC470233
Remote Similarity 0.6818 NPC63545
Remote Similarity 0.678 NPC201380
Remote Similarity 0.678 NPC469811
Remote Similarity 0.678 NPC179787
Remote Similarity 0.6778 NPC120070
Remote Similarity 0.6776 NPC225018
Remote Similarity 0.6761 NPC204141
Remote Similarity 0.6744 NPC125746
Remote Similarity 0.6742 NPC321911
Remote Similarity 0.6687 NPC84268
Remote Similarity 0.6686 NPC96102
Remote Similarity 0.6667 NPC307191
Remote Similarity 0.6647 NPC150259
Remote Similarity 0.6647 NPC105127
Remote Similarity 0.6647 NPC84911
Remote Similarity 0.6647 NPC82295
Remote Similarity 0.6647 NPC101165
Remote Similarity 0.6633 NPC472289
Remote Similarity 0.663 NPC325903
Remote Similarity 0.6629 NPC288838
Remote Similarity 0.6627 NPC27740
Remote Similarity 0.6604 NPC235843
Remote Similarity 0.6603 NPC471603
Remote Similarity 0.659 NPC29886
Remote Similarity 0.659 NPC261195
Remote Similarity 0.6587 NPC146373
Remote Similarity 0.6587 NPC245244
Remote Similarity 0.6587 NPC166424
Remote Similarity 0.6578 NPC49217
Remote Similarity 0.6576 NPC300238
Remote Similarity 0.6571 NPC73767
Remote Similarity 0.6571 NPC110126
Remote Similarity 0.657 NPC116555
Remote Similarity 0.6566 NPC46358
Remote Similarity 0.6556 NPC282531
Remote Similarity 0.6548 NPC75999
Remote Similarity 0.6545 NPC182570
Remote Similarity 0.6545 NPC48564
Remote Similarity 0.6545 NPC265605
Remote Similarity 0.6534 NPC469784
Remote Similarity 0.6534 NPC469761
Remote Similarity 0.6534 NPC469767
Remote Similarity 0.6534 NPC469779
Remote Similarity 0.6534 NPC469780
Remote Similarity 0.6534 NPC469768
Remote Similarity 0.6534 NPC469783
Remote Similarity 0.6529 NPC476131
Remote Similarity 0.6527 NPC476322
Remote Similarity 0.6524 NPC17751
Remote Similarity 0.6524 NPC280864
Remote Similarity 0.6522 NPC236711
Remote Similarity 0.6519 NPC40070
Remote Similarity 0.6519 NPC53947
Remote Similarity 0.6497 NPC469766
Remote Similarity 0.6494 NPC216159
Remote Similarity 0.6491 NPC282398
Remote Similarity 0.6491 NPC69914
Remote Similarity 0.648 NPC86288
Remote Similarity 0.6471 NPC317105
Remote Similarity 0.6463 NPC91958
Remote Similarity 0.6461 NPC190296
Remote Similarity 0.6458 NPC280852
Remote Similarity 0.6452 NPC215584
Remote Similarity 0.6452 NPC44773
Remote Similarity 0.6432 NPC216643
Remote Similarity 0.6429 NPC108011
Remote Similarity 0.6413 NPC476219
Remote Similarity 0.6409 NPC470111
Remote Similarity 0.6389 NPC159856
Remote Similarity 0.6389 NPC314372
Remote Similarity 0.6384 NPC88097
Remote Similarity 0.6376 NPC130570
Remote Similarity 0.6375 NPC27802
Remote Similarity 0.6364 NPC251722
Remote Similarity 0.6364 NPC314102
Remote Similarity 0.6364 NPC143603
Remote Similarity 0.6358 NPC471322
Remote Similarity 0.6349 NPC274229
Remote Similarity 0.6343 NPC198988
Remote Similarity 0.634 NPC240088
Remote Similarity 0.634 NPC473380
Remote Similarity 0.6326 NPC267811
Remote Similarity 0.6319 NPC471957
Remote Similarity 0.631 NPC92796
Remote Similarity 0.631 NPC56765
Remote Similarity 0.631 NPC135141
Remote Similarity 0.6308 NPC265710
Remote Similarity 0.6307 NPC325252
Remote Similarity 0.6296 NPC247987
Remote Similarity 0.6276 NPC16659
Remote Similarity 0.627 NPC138842
Remote Similarity 0.627 NPC232798
Remote Similarity 0.6264 NPC256893
Remote Similarity 0.6257 NPC286427
Remote Similarity 0.6257 NPC115611
Remote Similarity 0.625 NPC105818
Remote Similarity 0.625 NPC24678
Remote Similarity 0.625 NPC97343
Remote Similarity 0.6243 NPC253687
Remote Similarity 0.6237 NPC280297
Remote Similarity 0.6237 NPC476297
Remote Similarity 0.6236 NPC169433
Remote Similarity 0.6235 NPC52764
Remote Similarity 0.6223 NPC41257
Remote Similarity 0.6218 NPC82331
Remote Similarity 0.6216 NPC470823
Remote Similarity 0.6216 NPC216713
Remote Similarity 0.6211 NPC90723
Remote Similarity 0.6211 NPC478184
Remote Similarity 0.6211 NPC162268
Remote Similarity 0.6207 NPC22079
Remote Similarity 0.6205 NPC240136
Remote Similarity 0.6205 NPC471402
Remote Similarity 0.6205 NPC297486
Remote Similarity 0.6188 NPC76540
Remote Similarity 0.6188 NPC231655
Remote Similarity 0.6183 NPC259644
Remote Similarity 0.6183 NPC200214
Remote Similarity 0.6183 NPC73952
Remote Similarity 0.6183 NPC469786
Remote Similarity 0.6183 NPC141926
Remote Similarity 0.6183 NPC469765
Remote Similarity 0.6183 NPC469760
Remote Similarity 0.6183 NPC25008
Remote Similarity 0.6183 NPC469763
Remote Similarity 0.6175 NPC316069
Remote Similarity 0.6167 NPC59084
Remote Similarity 0.6167 NPC2949
Remote Similarity 0.6163 NPC250361
Remote Similarity 0.615 NPC212376
Remote Similarity 0.615 NPC75540
Remote Similarity 0.615 NPC80597
Remote Similarity 0.615 NPC70922
Remote Similarity 0.615 NPC211572
Remote Similarity 0.615 NPC34844
Remote Similarity 0.6146 NPC56233
Remote Similarity 0.6141 NPC21605
Remote Similarity 0.6138 NPC477591
Remote Similarity 0.6138 NPC318065
Remote Similarity 0.6138 NPC293487
Remote Similarity 0.6138 NPC206819
Remote Similarity 0.6133 NPC63157
Remote Similarity 0.6133 NPC473868
Remote Similarity 0.6122 NPC474958
Remote Similarity 0.6118 NPC329825
Remote Similarity 0.6118 NPC41174
Remote Similarity 0.6117 NPC469785
Remote Similarity 0.6111 NPC316811
Remote Similarity 0.6111 NPC282247
Remote Similarity 0.6111 NPC32002
Remote Similarity 0.6111 NPC315348
Remote Similarity 0.6108 NPC231536
Remote Similarity 0.6105 NPC229173
Remote Similarity 0.6105 NPC279918
Remote Similarity 0.6103 NPC477611
Remote Similarity 0.6099 NPC20144
Remote Similarity 0.6092 NPC89490
Remote Similarity 0.6092 NPC473762
Remote Similarity 0.6085 NPC469762
Remote Similarity 0.6082 NPC290094
Remote Similarity 0.6077 NPC284635
Remote Similarity 0.6073 NPC282231
Remote Similarity 0.6071 NPC107160
Remote Similarity 0.6057 NPC329896
Remote Similarity 0.6057 NPC473587
Remote Similarity 0.6057 NPC475090
Remote Similarity 0.6057 NPC475105
Remote Similarity 0.6053 NPC474880
Remote Similarity 0.6053 NPC221786
Remote Similarity 0.6053 NPC475990
Remote Similarity 0.6049 NPC473342
Remote Similarity 0.6049 NPC304187
Remote Similarity 0.6049 NPC477167
Remote Similarity 0.6049 NPC477166
Remote Similarity 0.6045 NPC330326
Remote Similarity 0.6044 NPC476454
Remote Similarity 0.6042 NPC478182
Remote Similarity 0.6034 NPC218268
Remote Similarity 0.6033 NPC285731
Remote Similarity 0.6033 NPC470440
Remote Similarity 0.6031 NPC63751
Remote Similarity 0.6028 NPC476465
Remote Similarity 0.6023 NPC475428
Remote Similarity 0.6021 NPC131718
Remote Similarity 0.6011 NPC42483
Remote Similarity 0.601 NPC59269
Remote Similarity 0.6 NPC65408
Remote Similarity 0.6 NPC191415
Remote Similarity 0.6 NPC212742

Drug Structure

External Identifiers

TTD   DIB009011
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  248.08
ALogP  -0.3857
MLogP  2.23
XLogP  1.867
HDA  6
HBD  1
Rotatable Bonds  2
TPSA  91.14
RO5 Violation  0