Drug Information

Drug ID:  NPD2786
Drug Name:  DuP-630
Molecular Formula:  C18H16F2N2O
Canonical SMILES:  Fc1ccc(cc1)C(C(n1cncc1)C)(c1ccc(cc1)F)O
Standard InCHI:  InChI=1S/C18H16F2N2O/c1-13(22-11-10-21-12-22)18(23,14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15/h2-13,23H,1H3
Standard InCHIKey:  QICRNCJSHVCVCP-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2786

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 0.7219 NPC469975
Intermediate Similarity 0.7173 NPC54537
Intermediate Similarity 0.7107 NPC242923
Intermediate Similarity 0.7 NPC282531
Remote Similarity 0.6985 NPC471603
Remote Similarity 0.6859 NPC280638
Remote Similarity 0.6794 NPC323244
Remote Similarity 0.6721 NPC317054
Remote Similarity 0.6699 NPC308906
Remote Similarity 0.6684 NPC472289
Remote Similarity 0.6667 NPC328924
Remote Similarity 0.6601 NPC54981
Remote Similarity 0.6522 NPC238945
Remote Similarity 0.6508 NPC48938
Remote Similarity 0.6471 NPC477795
Remote Similarity 0.6471 NPC477796
Remote Similarity 0.6471 NPC477806
Remote Similarity 0.6471 NPC477805
Remote Similarity 0.6453 NPC71238
Remote Similarity 0.6414 NPC212213
Remote Similarity 0.639 NPC113369
Remote Similarity 0.6377 NPC282247
Remote Similarity 0.6374 NPC471177
Remote Similarity 0.6374 NPC59779
Remote Similarity 0.6374 NPC124542
Remote Similarity 0.6364 NPC12100
Remote Similarity 0.6351 NPC39092
Remote Similarity 0.6351 NPC171393
Remote Similarity 0.6351 NPC295452
Remote Similarity 0.633 NPC203754
Remote Similarity 0.633 NPC150048
Remote Similarity 0.6327 NPC324149
Remote Similarity 0.6305 NPC475070
Remote Similarity 0.629 NPC164664
Remote Similarity 0.6277 NPC469938
Remote Similarity 0.627 NPC98187
Remote Similarity 0.627 NPC49217
Remote Similarity 0.625 NPC239954
Remote Similarity 0.625 NPC265576
Remote Similarity 0.625 NPC476118
Remote Similarity 0.625 NPC474916
Remote Similarity 0.6239 NPC160666
Remote Similarity 0.623 NPC131718
Remote Similarity 0.6226 NPC250178
Remote Similarity 0.6219 NPC476167
Remote Similarity 0.6218 NPC284678
Remote Similarity 0.6216 NPC471178
Remote Similarity 0.6212 NPC198673
Remote Similarity 0.6209 NPC129721
Remote Similarity 0.6207 NPC57398
Remote Similarity 0.6188 NPC471614
Remote Similarity 0.6186 NPC130570
Remote Similarity 0.617 NPC158129
Remote Similarity 0.6169 NPC168911
Remote Similarity 0.6169 NPC192315
Remote Similarity 0.6168 NPC17305
Remote Similarity 0.6158 NPC469308
Remote Similarity 0.615 NPC136924
Remote Similarity 0.6146 NPC470505
Remote Similarity 0.6146 NPC470500
Remote Similarity 0.6138 NPC208060
Remote Similarity 0.6129 NPC132631
Remote Similarity 0.6129 NPC103687
Remote Similarity 0.6122 NPC254762
Remote Similarity 0.6119 NPC69843
Remote Similarity 0.6114 NPC477891
Remote Similarity 0.6103 NPC101676
Remote Similarity 0.6103 NPC15102
Remote Similarity 0.6101 NPC107160
Remote Similarity 0.6085 NPC476688
Remote Similarity 0.6085 NPC476686
Remote Similarity 0.6085 NPC105758
Remote Similarity 0.6077 NPC5145
Remote Similarity 0.6075 NPC102423
Remote Similarity 0.6071 NPC94752
Remote Similarity 0.6071 NPC30540
Remote Similarity 0.6068 NPC472259
Remote Similarity 0.6065 NPC46970
Remote Similarity 0.6064 NPC63751
Remote Similarity 0.6064 NPC278874
Remote Similarity 0.6062 NPC271792
Remote Similarity 0.6053 NPC313791
Remote Similarity 0.6049 NPC211813
Remote Similarity 0.6044 NPC469760
Remote Similarity 0.6044 NPC25008
Remote Similarity 0.6044 NPC469763
Remote Similarity 0.6044 NPC73952
Remote Similarity 0.6044 NPC259644
Remote Similarity 0.6044 NPC469786
Remote Similarity 0.6044 NPC469765
Remote Similarity 0.6041 NPC133782
Remote Similarity 0.6041 NPC527
Remote Similarity 0.6041 NPC144474
Remote Similarity 0.6039 NPC475288
Remote Similarity 0.6031 NPC144114
Remote Similarity 0.6022 NPC470203
Remote Similarity 0.602 NPC62510
Remote Similarity 0.6019 NPC53144
Remote Similarity 0.6019 NPC200836
Remote Similarity 0.6019 NPC475774
Remote Similarity 0.6011 NPC211572
Remote Similarity 0.6011 NPC49954
Remote Similarity 0.6011 NPC80597
Remote Similarity 0.6011 NPC75540
Remote Similarity 0.6011 NPC70922
Remote Similarity 0.6011 NPC474561
Remote Similarity 0.6011 NPC212376
Remote Similarity 0.601 NPC166492
Remote Similarity 0.601 NPC473362
Remote Similarity 0.6009 NPC35761
Remote Similarity 0.6 NPC99666
Remote Similarity 0.6 NPC156003
Remote Similarity 0.6 NPC161143
Remote Similarity 0.6 NPC470111
Remote Similarity 0.599 NPC171171
Remote Similarity 0.599 NPC134586
Remote Similarity 0.5989 NPC311276
Remote Similarity 0.5989 NPC473057
Remote Similarity 0.5989 NPC478182
Remote Similarity 0.5989 NPC97367
Remote Similarity 0.5989 NPC162268
Remote Similarity 0.5982 NPC2497
Remote Similarity 0.5981 NPC476041
Remote Similarity 0.5981 NPC304926
Remote Similarity 0.5976 NPC471313
Remote Similarity 0.5976 NPC471311
Remote Similarity 0.5968 NPC470204
Remote Similarity 0.5962 NPC476121
Remote Similarity 0.5962 NPC476124
Remote Similarity 0.5961 NPC267928
Remote Similarity 0.5959 NPC211997
Remote Similarity 0.5945 NPC473317
Remote Similarity 0.5941 NPC226662
Remote Similarity 0.5936 NPC478185
Remote Similarity 0.5936 NPC224632
Remote Similarity 0.5936 NPC282231
Remote Similarity 0.5935 NPC62995
Remote Similarity 0.5934 NPC24678
Remote Similarity 0.5934 NPC105818
Remote Similarity 0.593 NPC324611
Remote Similarity 0.5928 NPC237978
Remote Similarity 0.5926 NPC160105
Remote Similarity 0.592 NPC477166
Remote Similarity 0.592 NPC304187
Remote Similarity 0.592 NPC471448
Remote Similarity 0.5914 NPC135141
Remote Similarity 0.5914 NPC92796
Remote Similarity 0.5914 NPC300238
Remote Similarity 0.5912 NPC114209
Remote Similarity 0.5911 NPC242209
Remote Similarity 0.5911 NPC472540
Remote Similarity 0.5911 NPC472539
Remote Similarity 0.5911 NPC470787
Remote Similarity 0.5909 NPC8590
Remote Similarity 0.5909 NPC476989
Remote Similarity 0.5904 NPC194640
Remote Similarity 0.5904 NPC469813
Remote Similarity 0.5904 NPC78375
Remote Similarity 0.5904 NPC476446
Remote Similarity 0.5897 NPC24864
Remote Similarity 0.5893 NPC220852
Remote Similarity 0.5892 NPC469785
Remote Similarity 0.5892 NPC141353
Remote Similarity 0.5888 NPC204717
Remote Similarity 0.5882 NPC212125
Remote Similarity 0.5882 NPC25899
Remote Similarity 0.5882 NPC279918
Remote Similarity 0.5882 NPC472542
Remote Similarity 0.5882 NPC472541
Remote Similarity 0.588 NPC467439
Remote Similarity 0.5876 NPC59269
Remote Similarity 0.5876 NPC326575
Remote Similarity 0.5874 NPC19872
Remote Similarity 0.5871 NPC473763
Remote Similarity 0.5871 NPC117244
Remote Similarity 0.5867 NPC223223
Remote Similarity 0.5865 NPC74619
Remote Similarity 0.5864 NPC125597
Remote Similarity 0.5862 NPC133366
Remote Similarity 0.586 NPC212742
Remote Similarity 0.586 NPC469762
Remote Similarity 0.5859 NPC314002
Remote Similarity 0.5859 NPC476341
Remote Similarity 0.5854 NPC102008
Remote Similarity 0.5851 NPC225018
Remote Similarity 0.5851 NPC476231
Remote Similarity 0.5849 NPC85273
Remote Similarity 0.5847 NPC40070
Remote Similarity 0.5843 NPC273830
Remote Similarity 0.5842 NPC473342
Remote Similarity 0.5842 NPC477167
Remote Similarity 0.5842 NPC108469
Remote Similarity 0.5838 NPC256893
Remote Similarity 0.5838 NPC476219
Remote Similarity 0.5838 NPC476297
Remote Similarity 0.5838 NPC220765
Remote Similarity 0.5837 NPC472031
Remote Similarity 0.5837 NPC473376
Remote Similarity 0.5837 NPC472067
Remote Similarity 0.5837 NPC472066

Drug Structure

External Identifiers

TTD   DIB010768
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  314.12
ALogP  0.2283
MLogP  2.89
XLogP  4.38
HDA  3
HBD  1
Rotatable Bonds  8
TPSA  38.05
RO5 Violation  0