Drug Information

Drug ID:  NPD1251
Drug Name:  SM-10888
Molecular Formula:  C14H13FN2
Canonical SMILES:  Fc1cccc2c1c(N)c1c(n2)C2CC(C1)C2
Standard InCHI:  InChI=1S/C14H13FN2/c15-10-2-1-3-11-12(10)13(16)9-6-7-4-8(5-7)14(9)17-11/h1-3,7-8H,4-6H2,(H2,16,17)
Standard InCHIKey:  MPXYSKOIXYKJDL-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1251

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
High Similarity 0.88 NPC54102
High Similarity 0.88 NPC162689
High Similarity 0.8682 NPC122718
High Similarity 0.8661 NPC215519
High Similarity 0.864 NPC148140
High Similarity 0.8571 NPC81561
Intermediate Similarity 0.8286 NPC284635
Intermediate Similarity 0.8162 NPC475428
Intermediate Similarity 0.8148 NPC473762
Intermediate Similarity 0.8134 NPC250361
Intermediate Similarity 0.8102 NPC179365
Intermediate Similarity 0.8088 NPC473587
Intermediate Similarity 0.8043 NPC473930
Intermediate Similarity 0.7971 NPC475450
Intermediate Similarity 0.797 NPC41174
Intermediate Similarity 0.7945 NPC21605
Intermediate Similarity 0.7943 NPC314102
Intermediate Similarity 0.7943 NPC251722
Intermediate Similarity 0.7929 NPC198988
Intermediate Similarity 0.791 NPC46358
Intermediate Similarity 0.7902 NPC59084
Intermediate Similarity 0.7899 NPC22079
Intermediate Similarity 0.7887 NPC169433
Intermediate Similarity 0.7872 NPC325252
Intermediate Similarity 0.7868 NPC476140
Intermediate Similarity 0.7847 NPC63157
Intermediate Similarity 0.7847 NPC473868
Intermediate Similarity 0.7838 NPC33421
Intermediate Similarity 0.7832 NPC88097
Intermediate Similarity 0.7778 NPC115611
Intermediate Similarity 0.7778 NPC302790
Intermediate Similarity 0.7708 NPC312092
Intermediate Similarity 0.7655 NPC2949
Intermediate Similarity 0.7584 NPC477134
Intermediate Similarity 0.7569 NPC105127
Intermediate Similarity 0.755 NPC470233
Intermediate Similarity 0.7532 NPC56765
Intermediate Similarity 0.7518 NPC282398
Intermediate Similarity 0.75 NPC96102
Intermediate Similarity 0.75 NPC143156
Intermediate Similarity 0.75 NPC218268
Intermediate Similarity 0.7466 NPC110126
Intermediate Similarity 0.7466 NPC104483
Intermediate Similarity 0.745 NPC470440
Intermediate Similarity 0.745 NPC86288
Intermediate Similarity 0.745 NPC204141
Intermediate Similarity 0.7448 NPC84911
Intermediate Similarity 0.7448 NPC125746
Intermediate Similarity 0.7432 NPC20144
Intermediate Similarity 0.7407 NPC91958
Intermediate Similarity 0.74 NPC63545
Intermediate Similarity 0.7389 NPC317105
Intermediate Similarity 0.7386 NPC325903
Intermediate Similarity 0.7379 NPC29886
Intermediate Similarity 0.7379 NPC261195
Intermediate Similarity 0.7375 NPC201634
Intermediate Similarity 0.7372 NPC44773
Intermediate Similarity 0.7372 NPC215584
Intermediate Similarity 0.7351 NPC469811
Intermediate Similarity 0.7351 NPC179787
Intermediate Similarity 0.7351 NPC201380
Intermediate Similarity 0.7347 NPC73767
Intermediate Similarity 0.7343 NPC82295
Intermediate Similarity 0.7338 NPC476219
Intermediate Similarity 0.7308 NPC221786
Intermediate Similarity 0.7308 NPC318065
Intermediate Similarity 0.7308 NPC474880
Intermediate Similarity 0.7308 NPC206819
Intermediate Similarity 0.7308 NPC6436
Intermediate Similarity 0.7308 NPC475990
Intermediate Similarity 0.7303 NPC321911
Intermediate Similarity 0.7303 NPC124005
Intermediate Similarity 0.7297 NPC279081
Intermediate Similarity 0.7297 NPC469767
Intermediate Similarity 0.7297 NPC469768
Intermediate Similarity 0.7297 NPC469784
Intermediate Similarity 0.7297 NPC469779
Intermediate Similarity 0.7297 NPC469761
Intermediate Similarity 0.7297 NPC469783
Intermediate Similarity 0.7297 NPC469780
Intermediate Similarity 0.729 NPC476464
Intermediate Similarity 0.7286 NPC146373
Intermediate Similarity 0.7286 NPC166424
Intermediate Similarity 0.7286 NPC245244
Intermediate Similarity 0.7285 NPC288838
Intermediate Similarity 0.7285 NPC478186
Intermediate Similarity 0.728 NPC213774
Intermediate Similarity 0.7267 NPC242556
Intermediate Similarity 0.7261 NPC229173
Intermediate Similarity 0.7255 NPC53947
Intermediate Similarity 0.7255 NPC40070
Intermediate Similarity 0.7248 NPC469766
Intermediate Similarity 0.7244 NPC286427
Intermediate Similarity 0.7237 NPC470111
Intermediate Similarity 0.7226 NPC476297
Intermediate Similarity 0.7222 NPC101165
Intermediate Similarity 0.7211 NPC150259
Intermediate Similarity 0.72 NPC190296
Intermediate Similarity 0.7197 NPC41257
Intermediate Similarity 0.719 NPC288445
Intermediate Similarity 0.7181 NPC230002
Intermediate Similarity 0.7181 NPC238499
Intermediate Similarity 0.7179 NPC51054
Intermediate Similarity 0.7178 NPC329688
Intermediate Similarity 0.7178 NPC189812
Intermediate Similarity 0.7171 NPC143872
Intermediate Similarity 0.7171 NPC129042
Intermediate Similarity 0.717 NPC90723
Intermediate Similarity 0.7161 NPC161108
Intermediate Similarity 0.7161 NPC138842
Intermediate Similarity 0.7161 NPC200743
Intermediate Similarity 0.7153 NPC143603
Intermediate Similarity 0.7143 NPC148592
Intermediate Similarity 0.7134 NPC216643
Intermediate Similarity 0.7134 NPC316910
Intermediate Similarity 0.7133 NPC277157
Intermediate Similarity 0.7117 NPC252572
Intermediate Similarity 0.7115 NPC38736
Intermediate Similarity 0.7105 NPC159856
Intermediate Similarity 0.7105 NPC314372
Intermediate Similarity 0.7103 NPC256893
Intermediate Similarity 0.7092 NPC27740
Intermediate Similarity 0.7078 NPC187951
Intermediate Similarity 0.7078 NPC37548
Intermediate Similarity 0.707 NPC184476
Intermediate Similarity 0.7063 NPC478184
Intermediate Similarity 0.7063 NPC162799
Intermediate Similarity 0.7063 NPC21174
Intermediate Similarity 0.7063 NPC278451
Intermediate Similarity 0.7063 NPC271797
Intermediate Similarity 0.7044 NPC122141
Intermediate Similarity 0.7025 NPC236711
Intermediate Similarity 0.7025 NPC76982
Intermediate Similarity 0.702 NPC60553
Intermediate Similarity 0.7013 NPC471957
Intermediate Similarity 0.7007 NPC192209
Intermediate Similarity 0.7 NPC182570
Intermediate Similarity 0.7 NPC225018
Intermediate Similarity 0.7 NPC48564
Intermediate Similarity 0.7 NPC32002
Intermediate Similarity 0.7 NPC316811
Intermediate Similarity 0.7 NPC478185
Intermediate Similarity 0.7 NPC265605
Intermediate Similarity 0.7 NPC315348
Remote Similarity 0.6994 NPC194411
Remote Similarity 0.6994 NPC474897
Remote Similarity 0.6993 NPC285731
Remote Similarity 0.697 NPC471579
Remote Similarity 0.6968 NPC2272
Remote Similarity 0.6957 NPC471402
Remote Similarity 0.6957 NPC297486
Remote Similarity 0.6957 NPC159319
Remote Similarity 0.6957 NPC240136
Remote Similarity 0.6937 NPC470204
Remote Similarity 0.6937 NPC473320
Remote Similarity 0.6933 NPC317430
Remote Similarity 0.6933 NPC154293
Remote Similarity 0.6923 NPC24678
Remote Similarity 0.6923 NPC105818
Remote Similarity 0.6918 NPC26850
Remote Similarity 0.6914 NPC2165
Remote Similarity 0.6914 NPC195507
Remote Similarity 0.6899 NPC471458
Remote Similarity 0.6899 NPC470507
Remote Similarity 0.6894 NPC16667
Remote Similarity 0.6894 NPC470203
Remote Similarity 0.6886 NPC157583
Remote Similarity 0.6886 NPC237188
Remote Similarity 0.6884 NPC313449
Remote Similarity 0.6884 NPC476566
Remote Similarity 0.6883 NPC469525
Remote Similarity 0.6879 NPC216713
Remote Similarity 0.6879 NPC470823
Remote Similarity 0.6875 NPC135141
Remote Similarity 0.6875 NPC92796
Remote Similarity 0.6875 NPC474791
Remote Similarity 0.6875 NPC293487
Remote Similarity 0.6867 NPC297034
Remote Similarity 0.6867 NPC275305
Remote Similarity 0.6867 NPC37423
Remote Similarity 0.6855 NPC285469
Remote Similarity 0.6855 NPC141353
Remote Similarity 0.6853 NPC476322
Remote Similarity 0.6852 NPC32028
Remote Similarity 0.6852 NPC247987
Remote Similarity 0.6852 NPC271734
Remote Similarity 0.6849 NPC329896
Remote Similarity 0.6849 NPC475105
Remote Similarity 0.6849 NPC475090
Remote Similarity 0.6838 NPC296163
Remote Similarity 0.6838 NPC187036
Remote Similarity 0.6835 NPC73952
Remote Similarity 0.6835 NPC469760
Remote Similarity 0.6835 NPC281094
Remote Similarity 0.6835 NPC26872
Remote Similarity 0.6835 NPC469765
Remote Similarity 0.6835 NPC25008
Remote Similarity 0.6835 NPC469786
Remote Similarity 0.6835 NPC141926
Remote Similarity 0.6835 NPC200214

Drug Structure

External Identifiers

TTD   DIB016307
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  228.11
ALogP  -0.4364
MLogP  2.67
XLogP  2.838
HDA  2
HBD  1
Rotatable Bonds  2
TPSA  38.91
RO5 Violation  0