Drug Information

Drug ID:  NPD695
Drug Name:  MPV-1743
Molecular Formula:  C12H11FN2
Canonical SMILES:  Fc1ccc2c(c1)CC(C2)c1cnc[nH]1
Standard InCHI:  InChI=1S/C12H11FN2/c13-11-2-1-8-3-10(4-9(8)5-11)12-6-14-7-15-12/h1-2,5-7,10H,3-4H2,(H,14,15)
Standard InCHIKey:  SRTZGTVJBSGUPX-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD695

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 0.8366 NPC282531
Intermediate Similarity 0.8 NPC300238
Intermediate Similarity 0.7515 NPC470204
Intermediate Similarity 0.747 NPC470203
Intermediate Similarity 0.7391 NPC114209
Intermediate Similarity 0.7305 NPC122141
Intermediate Similarity 0.7225 NPC317054
Intermediate Similarity 0.7222 NPC143872
Intermediate Similarity 0.7178 NPC469811
Intermediate Similarity 0.7134 NPC321911
Intermediate Similarity 0.7117 NPC63545
Intermediate Similarity 0.7089 NPC96102
Intermediate Similarity 0.7073 NPC179787
Intermediate Similarity 0.7073 NPC201380
Intermediate Similarity 0.7044 NPC84911
Intermediate Similarity 0.7044 NPC105127
Intermediate Similarity 0.7021 NPC469308
Intermediate Similarity 0.7006 NPC325903
Remote Similarity 0.6981 NPC261195
Remote Similarity 0.6981 NPC216159
Remote Similarity 0.6981 NPC29886
Remote Similarity 0.6957 NPC110126
Remote Similarity 0.6957 NPC73767
Remote Similarity 0.6951 NPC204141
Remote Similarity 0.6949 NPC240088
Remote Similarity 0.6949 NPC473380
Remote Similarity 0.6936 NPC49217
Remote Similarity 0.6927 NPC307191
Remote Similarity 0.6914 NPC469783
Remote Similarity 0.6914 NPC469761
Remote Similarity 0.6914 NPC469768
Remote Similarity 0.6914 NPC469779
Remote Similarity 0.6914 NPC279081
Remote Similarity 0.6914 NPC469780
Remote Similarity 0.6914 NPC469784
Remote Similarity 0.6914 NPC469767
Remote Similarity 0.691 NPC265710
Remote Similarity 0.6891 NPC116555
Remote Similarity 0.6872 NPC16659
Remote Similarity 0.6871 NPC469766
Remote Similarity 0.686 NPC225018
Remote Similarity 0.6845 NPC470233
Remote Similarity 0.6835 NPC82295
Remote Similarity 0.6829 NPC190296
Remote Similarity 0.6821 NPC317105
Remote Similarity 0.681 NPC230002
Remote Similarity 0.6807 NPC288838
Remote Similarity 0.6786 NPC53947
Remote Similarity 0.6786 NPC54981
Remote Similarity 0.6784 NPC236711
Remote Similarity 0.6747 NPC159856
Remote Similarity 0.6747 NPC314372
Remote Similarity 0.6728 NPC125746
Remote Similarity 0.6727 NPC42483
Remote Similarity 0.6717 NPC282247
Remote Similarity 0.6686 NPC17751
Remote Similarity 0.6686 NPC280864
Remote Similarity 0.6686 NPC286427
Remote Similarity 0.6667 NPC471603
Remote Similarity 0.6667 NPC471957
Remote Similarity 0.6647 NPC41257
Remote Similarity 0.6647 NPC206819
Remote Similarity 0.6647 NPC318065
Remote Similarity 0.6647 NPC56765
Remote Similarity 0.6633 NPC71238
Remote Similarity 0.6617 NPC267811
Remote Similarity 0.6606 NPC115611
Remote Similarity 0.6591 NPC274229
Remote Similarity 0.659 NPC216643
Remote Similarity 0.6588 NPC105818
Remote Similarity 0.6588 NPC24678
Remote Similarity 0.6576 NPC108011
Remote Similarity 0.6573 NPC97343
Remote Similarity 0.6571 NPC253687
Remote Similarity 0.657 NPC476219
Remote Similarity 0.657 NPC476297
Remote Similarity 0.6564 NPC218268
Remote Similarity 0.6564 NPC325252
Remote Similarity 0.655 NPC216713
Remote Similarity 0.655 NPC470823
Remote Similarity 0.6535 NPC238945
Remote Similarity 0.6534 NPC90723
Remote Similarity 0.6522 NPC101165
Remote Similarity 0.6519 NPC474958
Remote Similarity 0.6519 NPC280852
Remote Similarity 0.6512 NPC469763
Remote Similarity 0.6512 NPC469786
Remote Similarity 0.6512 NPC25008
Remote Similarity 0.6512 NPC200214
Remote Similarity 0.6512 NPC73952
Remote Similarity 0.6512 NPC469765
Remote Similarity 0.6512 NPC141926
Remote Similarity 0.6512 NPC469760
Remote Similarity 0.6512 NPC259644
Remote Similarity 0.6503 NPC198988
Remote Similarity 0.6497 NPC27740
Remote Similarity 0.6485 NPC8590
Remote Similarity 0.6482 NPC113369
Remote Similarity 0.6474 NPC212376
Remote Similarity 0.6474 NPC75540
Remote Similarity 0.6474 NPC188821
Remote Similarity 0.6474 NPC474180
Remote Similarity 0.6474 NPC70922
Remote Similarity 0.6474 NPC211572
Remote Similarity 0.6474 NPC80597
Remote Similarity 0.6474 NPC34844
Remote Similarity 0.6471 NPC470111
Remote Similarity 0.6458 NPC111132
Remote Similarity 0.6457 NPC135141
Remote Similarity 0.6457 NPC92796
Remote Similarity 0.6453 NPC469975
Remote Similarity 0.6444 NPC82331
Remote Similarity 0.6441 NPC247987
Remote Similarity 0.6437 NPC469785
Remote Similarity 0.642 NPC215584
Remote Similarity 0.642 NPC44773
Remote Similarity 0.641 NPC54537
Remote Similarity 0.64 NPC469762
Remote Similarity 0.6389 NPC194411
Remote Similarity 0.6374 NPC280297
Remote Similarity 0.637 NPC155498
Remote Similarity 0.6358 NPC282398
Remote Similarity 0.6358 NPC22079
Remote Similarity 0.6351 NPC69843
Remote Similarity 0.6347 NPC88097
Remote Similarity 0.634 NPC474389
Remote Similarity 0.6328 NPC279918
Remote Similarity 0.6328 NPC131718
Remote Similarity 0.6316 NPC316069
Remote Similarity 0.6304 NPC477119
Remote Similarity 0.6303 NPC156003
Remote Similarity 0.6292 NPC282231
Remote Similarity 0.6286 NPC120070
Remote Similarity 0.6284 NPC37423
Remote Similarity 0.6284 NPC275305
Remote Similarity 0.6278 NPC160105
Remote Similarity 0.6278 NPC474561
Remote Similarity 0.6278 NPC49954
Remote Similarity 0.6272 NPC476454
Remote Similarity 0.6271 NPC230869
Remote Similarity 0.6257 NPC86288
Remote Similarity 0.6257 NPC311276
Remote Similarity 0.6256 NPC323244
Remote Similarity 0.625 NPC146373
Remote Similarity 0.625 NPC166424
Remote Similarity 0.625 NPC245244
Remote Similarity 0.6244 NPC470323
Remote Similarity 0.6243 NPC201700
Remote Similarity 0.623 NPC477611
Remote Similarity 0.6229 NPC232798
Remote Similarity 0.6228 NPC150259
Remote Similarity 0.6216 NPC68354
Remote Similarity 0.6215 NPC267078
Remote Similarity 0.6215 NPC935
Remote Similarity 0.6213 NPC284635
Remote Similarity 0.6213 NPC59084
Remote Similarity 0.6211 NPC250361
Remote Similarity 0.6211 NPC243319
Remote Similarity 0.6203 NPC191415
Remote Similarity 0.6201 NPC478185
Remote Similarity 0.6196 NPC471579
Remote Similarity 0.6193 NPC477815
Remote Similarity 0.619 NPC188387
Remote Similarity 0.619 NPC163421
Remote Similarity 0.6188 NPC54988
Remote Similarity 0.6186 NPC474357
Remote Similarity 0.6184 NPC327613
Remote Similarity 0.6183 NPC215795
Remote Similarity 0.6183 NPC176199
Remote Similarity 0.6176 NPC63157
Remote Similarity 0.6176 NPC473868
Remote Similarity 0.6176 NPC197068
Remote Similarity 0.617 NPC48938
Remote Similarity 0.617 NPC102755
Remote Similarity 0.6167 NPC102423
Remote Similarity 0.6167 NPC162268
Remote Similarity 0.6167 NPC478184
Remote Similarity 0.6167 NPC149265
Remote Similarity 0.6167 NPC40779
Remote Similarity 0.6166 NPC477167
Remote Similarity 0.6166 NPC473342
Remote Similarity 0.6166 NPC477166
Remote Similarity 0.6166 NPC304187
Remote Similarity 0.6164 NPC41174
Remote Similarity 0.6163 NPC470440
Remote Similarity 0.6159 NPC475428
Remote Similarity 0.6154 NPC63751
Remote Similarity 0.615 NPC473376
Remote Similarity 0.6141 NPC314603
Remote Similarity 0.614 NPC328924
Remote Similarity 0.6138 NPC284678
Remote Similarity 0.6135 NPC473762
Remote Similarity 0.6125 NPC180462
Remote Similarity 0.6121 NPC471322
Remote Similarity 0.6118 NPC2949
Remote Similarity 0.6115 NPC91958
Remote Similarity 0.6115 NPC143603
Remote Similarity 0.6114 NPC33421
Remote Similarity 0.6108 NPC293216
Remote Similarity 0.6105 NPC477118

Drug Structure

External Identifiers

TTD   DIB015914
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  202.09
ALogP  0.3956
MLogP  2.45
XLogP  2.837
HDA  2
HBD  1
Rotatable Bonds  2
TPSA  28.68
RO5 Violation  0