Drug Information

Drug ID:  NPD2805
Drug Name:  Gw842166X
Molecular Formula:  C18H17Cl2F3N4O2
Canonical SMILES:  Clc1ccc(c(c1)Cl)Nc1ncc(c(n1)C(F)(F)F)C(=NCC1CCOCC1)O
Standard InCHI:  InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)
Standard InCHIKey:  TWQYWUXBZHPIIV-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2805

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
Remote Similarity 0.6872 NPC164664
Remote Similarity 0.6814 NPC472289
Remote Similarity 0.6639 NPC56271
Remote Similarity 0.6615 NPC224632
Remote Similarity 0.6583 NPC476686
Remote Similarity 0.6583 NPC105758
Remote Similarity 0.6583 NPC476688
Remote Similarity 0.6528 NPC120070
Remote Similarity 0.652 NPC477891
Remote Similarity 0.6495 NPC476464
Remote Similarity 0.6482 NPC278874
Remote Similarity 0.6476 NPC130570
Remote Similarity 0.6468 NPC208060
Remote Similarity 0.6463 NPC107160
Remote Similarity 0.6442 NPC254762
Remote Similarity 0.6406 NPC282531
Remote Similarity 0.6398 NPC471312
Remote Similarity 0.6396 NPC471603
Remote Similarity 0.6359 NPC144114
Remote Similarity 0.633 NPC32002
Remote Similarity 0.633 NPC315348
Remote Similarity 0.6324 NPC150048
Remote Similarity 0.6324 NPC203754
Remote Similarity 0.6304 NPC256893
Remote Similarity 0.63 NPC250178
Remote Similarity 0.6287 NPC116961
Remote Similarity 0.625 NPC102423
Remote Similarity 0.6231 NPC131718
Remote Similarity 0.6202 NPC47596
Remote Similarity 0.6195 NPC317054
Remote Similarity 0.6188 NPC49217
Remote Similarity 0.6169 NPC162268
Remote Similarity 0.6167 NPC147983
Remote Similarity 0.6167 NPC177996
Remote Similarity 0.6146 NPC313791
Remote Similarity 0.6139 NPC471178
Remote Similarity 0.6131 NPC469762
Remote Similarity 0.6129 NPC471322
Remote Similarity 0.6119 NPC471177
Remote Similarity 0.6119 NPC59779
Remote Similarity 0.6119 NPC124542
Remote Similarity 0.6095 NPC48938
Remote Similarity 0.6093 NPC477166
Remote Similarity 0.6093 NPC304187
Remote Similarity 0.6089 NPC311276
Remote Similarity 0.6087 NPC306397
Remote Similarity 0.608 NPC469785
Remote Similarity 0.6079 NPC282247
Remote Similarity 0.6058 NPC471614
Remote Similarity 0.605 NPC212742
Remote Similarity 0.6041 NPC105818
Remote Similarity 0.6041 NPC24678
Remote Similarity 0.6031 NPC471323
Remote Similarity 0.6029 NPC176199
Remote Similarity 0.6029 NPC215795
Remote Similarity 0.6028 NPC230805
Remote Similarity 0.601 NPC78375
Remote Similarity 0.601 NPC97367
Remote Similarity 0.601 NPC469813
Remote Similarity 0.601 NPC476446
Remote Similarity 0.601 NPC470233
Remote Similarity 0.601 NPC469975
Remote Similarity 0.601 NPC476118
Remote Similarity 0.6 NPC159856
Remote Similarity 0.6 NPC212125
Remote Similarity 0.6 NPC165370
Remote Similarity 0.598 NPC25008
Remote Similarity 0.598 NPC469765
Remote Similarity 0.598 NPC469786
Remote Similarity 0.598 NPC469763
Remote Similarity 0.598 NPC73952
Remote Similarity 0.598 NPC469760
Remote Similarity 0.598 NPC259644
Remote Similarity 0.5972 NPC233936
Remote Similarity 0.597 NPC138018
Remote Similarity 0.5966 NPC21461
Remote Similarity 0.5962 NPC280290
Remote Similarity 0.5961 NPC470203
Remote Similarity 0.5955 NPC265576
Remote Similarity 0.5952 NPC149402
Remote Similarity 0.5951 NPC160105
Remote Similarity 0.5951 NPC474561
Remote Similarity 0.5951 NPC49954
Remote Similarity 0.595 NPC80597
Remote Similarity 0.595 NPC70922
Remote Similarity 0.595 NPC75540
Remote Similarity 0.595 NPC212376
Remote Similarity 0.595 NPC211572
Remote Similarity 0.5943 NPC295452
Remote Similarity 0.5943 NPC471609
Remote Similarity 0.5943 NPC171393
Remote Similarity 0.5942 NPC470498
Remote Similarity 0.5941 NPC92796
Remote Similarity 0.5941 NPC135141
Remote Similarity 0.5936 NPC242209
Remote Similarity 0.5931 NPC40779
Remote Similarity 0.5929 NPC477111
Remote Similarity 0.5928 NPC476454
Remote Similarity 0.5924 NPC116622
Remote Similarity 0.5922 NPC201700
Remote Similarity 0.5922 NPC63751
Remote Similarity 0.592 NPC169586
Remote Similarity 0.5918 NPC314372
Remote Similarity 0.5916 NPC29702
Remote Similarity 0.5916 NPC328029
Remote Similarity 0.5915 NPC284559
Remote Similarity 0.5914 NPC471311
Remote Similarity 0.5914 NPC471313
Remote Similarity 0.5913 NPC314603
Remote Similarity 0.5911 NPC470204
Remote Similarity 0.5905 NPC68354
Remote Similarity 0.59 NPC160666
Remote Similarity 0.5897 NPC42483
Remote Similarity 0.5888 NPC163421
Remote Similarity 0.5888 NPC188387
Remote Similarity 0.5887 NPC477110
Remote Similarity 0.5885 NPC275305
Remote Similarity 0.5885 NPC37423
Remote Similarity 0.5878 NPC39092
Remote Similarity 0.5874 NPC469308
Remote Similarity 0.5874 NPC54537
Remote Similarity 0.5874 NPC98187
Remote Similarity 0.5874 NPC54988
Remote Similarity 0.5873 NPC101165
Remote Similarity 0.5873 NPC324611
Remote Similarity 0.5872 NPC473342
Remote Similarity 0.5872 NPC477167
Remote Similarity 0.5869 NPC472110
Remote Similarity 0.5869 NPC472109
Remote Similarity 0.5862 NPC477591
Remote Similarity 0.5862 NPC230869
Remote Similarity 0.5854 NPC474217
Remote Similarity 0.5853 NPC95783
Remote Similarity 0.5852 NPC242923
Remote Similarity 0.5852 NPC54981
Remote Similarity 0.5849 NPC314919
Remote Similarity 0.5848 NPC471617
Remote Similarity 0.5845 NPC317430
Remote Similarity 0.5841 NPC475288
Remote Similarity 0.5841 NPC284678
Remote Similarity 0.5841 NPC477113
Remote Similarity 0.5833 NPC279918
Remote Similarity 0.5833 NPC25899
Remote Similarity 0.5833 NPC317030
Remote Similarity 0.5829 NPC151939
Remote Similarity 0.5829 NPC288445
Remote Similarity 0.5829 NPC59269
Remote Similarity 0.5826 NPC158055
Remote Similarity 0.5823 NPC125597
Remote Similarity 0.582 NPC476689
Remote Similarity 0.582 NPC476685
Remote Similarity 0.582 NPC476687
Remote Similarity 0.5818 NPC133366
Remote Similarity 0.5817 NPC194411
Remote Similarity 0.5816 NPC190296
Remote Similarity 0.5813 NPC129721
Remote Similarity 0.5808 NPC5145
Remote Similarity 0.5808 NPC143872
Remote Similarity 0.5806 NPC166424
Remote Similarity 0.5806 NPC245244
Remote Similarity 0.5806 NPC146373
Remote Similarity 0.5805 NPC71079
Remote Similarity 0.5805 NPC225018
Remote Similarity 0.5805 NPC282231
Remote Similarity 0.5805 NPC48192
Remote Similarity 0.5799 NPC324149
Remote Similarity 0.5799 NPC99666
Remote Similarity 0.5798 NPC103687
Remote Similarity 0.5798 NPC132631
Remote Similarity 0.5797 NPC125659
Remote Similarity 0.5797 NPC168702
Remote Similarity 0.5796 NPC165349
Remote Similarity 0.5796 NPC264166
Remote Similarity 0.5796 NPC274291
Remote Similarity 0.5796 NPC329708
Remote Similarity 0.5796 NPC470500
Remote Similarity 0.5796 NPC47059
Remote Similarity 0.5796 NPC118832
Remote Similarity 0.5794 NPC472108
Remote Similarity 0.5794 NPC139291
Remote Similarity 0.5792 NPC69843
Remote Similarity 0.5789 NPC201634
Remote Similarity 0.5787 NPC474707
Remote Similarity 0.5784 NPC300238
Remote Similarity 0.5784 NPC84508
Remote Similarity 0.5781 NPC64216
Remote Similarity 0.5778 NPC125416
Remote Similarity 0.5778 NPC328318
Remote Similarity 0.5778 NPC328596
Remote Similarity 0.5775 NPC300688
Remote Similarity 0.5775 NPC16659
Remote Similarity 0.5773 NPC329541
Remote Similarity 0.5773 NPC474177
Remote Similarity 0.5771 NPC317373
Remote Similarity 0.5769 NPC319456
Remote Similarity 0.5767 NPC475105
Remote Similarity 0.5767 NPC475090
Remote Similarity 0.5767 NPC329896
Remote Similarity 0.5766 NPC208751
Remote Similarity 0.5765 NPC150447

Drug Structure

External Identifiers

TTD   DIB002563
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10253143
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  448.07
ALogP  0.8591
MLogP  2.23
XLogP  4.34
HDA  6
HBD  2
Rotatable Bonds  12
TPSA  79.63
RO5 Violation  0