Drug Information

Drug ID:  NPD1690
Drug Name:  
Molecular Formula:  C15H18N6O
Canonical SMILES:  OCCN=c1[nH]c(NCc2ccccc2)c2c(n1)n(C)cn2
Standard InCHI:  InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
Standard InCHIKey:  GTVPOLSIJWJJNY-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1690

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 0.9645 NPC469975
Intermediate Similarity 0.7405 NPC282531
Intermediate Similarity 0.7381 NPC317054
Intermediate Similarity 0.7117 NPC120070
Remote Similarity 0.6988 NPC300238
Remote Similarity 0.6842 NPC71238
Remote Similarity 0.681 NPC114209
Remote Similarity 0.6751 NPC250178
Remote Similarity 0.6736 NPC54981
Remote Similarity 0.6667 NPC42483
Remote Similarity 0.6625 NPC8590
Remote Similarity 0.6608 NPC225018
Remote Similarity 0.659 NPC49217
Remote Similarity 0.655 NPC470204
Remote Similarity 0.6512 NPC470203
Remote Similarity 0.6509 NPC476219
Remote Similarity 0.6509 NPC476297
Remote Similarity 0.65 NPC216159
Remote Similarity 0.6484 NPC476341
Remote Similarity 0.6453 NPC122141
Remote Similarity 0.6389 NPC265710
Remote Similarity 0.6354 NPC469308
Remote Similarity 0.6354 NPC16659
Remote Similarity 0.6347 NPC143872
Remote Similarity 0.6346 NPC160666
Remote Similarity 0.6333 NPC223223
Remote Similarity 0.6333 NPC158055
Remote Similarity 0.6313 NPC242923
Remote Similarity 0.6299 NPC283130
Remote Similarity 0.6299 NPC328683
Remote Similarity 0.6287 NPC314372
Remote Similarity 0.6287 NPC204141
Remote Similarity 0.6265 NPC190296
Remote Similarity 0.6258 NPC125746
Remote Similarity 0.625 NPC471322
Remote Similarity 0.6243 NPC473380
Remote Similarity 0.6243 NPC240088
Remote Similarity 0.6243 NPC68354
Remote Similarity 0.6238 NPC238945
Remote Similarity 0.6232 NPC108339
Remote Similarity 0.6222 NPC275305
Remote Similarity 0.6222 NPC37423
Remote Similarity 0.6218 NPC52764
Remote Similarity 0.6215 NPC54988
Remote Similarity 0.6201 NPC470498
Remote Similarity 0.62 NPC471603
Remote Similarity 0.6193 NPC478184
Remote Similarity 0.6193 NPC469813
Remote Similarity 0.6193 NPC478182
Remote Similarity 0.6193 NPC476446
Remote Similarity 0.6193 NPC194640
Remote Similarity 0.6193 NPC78375
Remote Similarity 0.6185 NPC469785
Remote Similarity 0.6176 NPC321911
Remote Similarity 0.6162 NPC116555
Remote Similarity 0.6162 NPC108011
Remote Similarity 0.6149 NPC469762
Remote Similarity 0.6149 NPC256893
Remote Similarity 0.6149 NPC101165
Remote Similarity 0.614 NPC24678
Remote Similarity 0.614 NPC105818
Remote Similarity 0.6136 NPC282231
Remote Similarity 0.6135 NPC296437
Remote Similarity 0.6127 NPC470507
Remote Similarity 0.6126 NPC280638
Remote Similarity 0.6124 NPC474561
Remote Similarity 0.6124 NPC49954
Remote Similarity 0.612 NPC11126
Remote Similarity 0.612 NPC176199
Remote Similarity 0.612 NPC215795
Remote Similarity 0.6118 NPC470111
Remote Similarity 0.6118 NPC469811
Remote Similarity 0.6118 NPC179787
Remote Similarity 0.6118 NPC201380
Remote Similarity 0.6117 NPC472289
Remote Similarity 0.6114 NPC293487
Remote Similarity 0.6108 NPC147983
Remote Similarity 0.6108 NPC471609
Remote Similarity 0.6108 NPC177996
Remote Similarity 0.6103 NPC54537
Remote Similarity 0.6098 NPC308906
Remote Similarity 0.6095 NPC159856
Remote Similarity 0.6089 NPC282247
Remote Similarity 0.6087 NPC24864
Remote Similarity 0.6084 NPC73767
Remote Similarity 0.608 NPC279918
Remote Similarity 0.6071 NPC471320
Remote Similarity 0.6071 NPC471319
Remote Similarity 0.6069 NPC469763
Remote Similarity 0.6069 NPC469786
Remote Similarity 0.6069 NPC259644
Remote Similarity 0.6069 NPC469765
Remote Similarity 0.6069 NPC469760
Remote Similarity 0.6069 NPC73952
Remote Similarity 0.6069 NPC25008
Remote Similarity 0.6066 NPC115595
Remote Similarity 0.6059 NPC63545
Remote Similarity 0.6056 NPC194411
Remote Similarity 0.6056 NPC164664
Remote Similarity 0.6054 NPC307191
Remote Similarity 0.6048 NPC476521
Remote Similarity 0.6048 NPC107160
Remote Similarity 0.6034 NPC70922
Remote Similarity 0.6034 NPC212376
Remote Similarity 0.6034 NPC211572
Remote Similarity 0.6034 NPC80597
Remote Similarity 0.6034 NPC75540
Remote Similarity 0.6024 NPC476528
Remote Similarity 0.6024 NPC476433
Remote Similarity 0.6023 NPC471957
Remote Similarity 0.6022 NPC163055
Remote Similarity 0.6022 NPC48938
Remote Similarity 0.6021 NPC477166
Remote Similarity 0.6021 NPC477167
Remote Similarity 0.6021 NPC473342
Remote Similarity 0.6021 NPC304187
Remote Similarity 0.6012 NPC472834
Remote Similarity 0.6011 NPC40779
Remote Similarity 0.6011 NPC311276
Remote Similarity 0.6 NPC201700
Remote Similarity 0.6 NPC63751
Remote Similarity 0.6 NPC470266
Remote Similarity 0.6 NPC267811
Remote Similarity 0.5991 NPC69843
Remote Similarity 0.5989 NPC228835
Remote Similarity 0.5988 NPC110126
Remote Similarity 0.5988 NPC476522
Remote Similarity 0.5988 NPC187951
Remote Similarity 0.5988 NPC476013
Remote Similarity 0.5988 NPC37548
Remote Similarity 0.5988 NPC474986
Remote Similarity 0.5977 NPC325903
Remote Similarity 0.5976 NPC476408
Remote Similarity 0.5967 NPC91895
Remote Similarity 0.5966 NPC236711
Remote Similarity 0.5964 NPC84911
Remote Similarity 0.5963 NPC226662
Remote Similarity 0.5959 NPC294693
Remote Similarity 0.5955 NPC478185
Remote Similarity 0.5952 NPC469783
Remote Similarity 0.5952 NPC115611
Remote Similarity 0.5952 NPC469767
Remote Similarity 0.5952 NPC469761
Remote Similarity 0.5952 NPC469784
Remote Similarity 0.5952 NPC469768
Remote Similarity 0.5952 NPC469779
Remote Similarity 0.5952 NPC469780
Remote Similarity 0.5946 NPC12649
Remote Similarity 0.5946 NPC164802
Remote Similarity 0.5944 NPC160105
Remote Similarity 0.5944 NPC478183
Remote Similarity 0.5941 NPC113369
Remote Similarity 0.5941 NPC242556
Remote Similarity 0.5939 NPC198988
Remote Similarity 0.5932 NPC92796
Remote Similarity 0.5932 NPC135141
Remote Similarity 0.5932 NPC230869
Remote Similarity 0.5917 NPC469766
Remote Similarity 0.5912 NPC27740
Remote Similarity 0.5906 NPC470440
Remote Similarity 0.5904 NPC325252
Remote Similarity 0.5904 NPC96102
Remote Similarity 0.5904 NPC165495
Remote Similarity 0.5904 NPC29886
Remote Similarity 0.5904 NPC261195
Remote Similarity 0.5902 NPC314557
Remote Similarity 0.5893 NPC476520
Remote Similarity 0.5893 NPC104483
Remote Similarity 0.5892 NPC59269
Remote Similarity 0.5892 NPC248454
Remote Similarity 0.589 NPC22079
Remote Similarity 0.5889 NPC470508
Remote Similarity 0.5889 NPC280864
Remote Similarity 0.5889 NPC17751
Remote Similarity 0.5886 NPC200214
Remote Similarity 0.5882 NPC233936
Remote Similarity 0.5882 NPC20144
Remote Similarity 0.5879 NPC32534
Remote Similarity 0.5876 NPC129721
Remote Similarity 0.5876 NPC124276
Remote Similarity 0.5874 NPC471192
Remote Similarity 0.5873 NPC15102
Remote Similarity 0.5872 NPC478186
Remote Similarity 0.5872 NPC129042
Remote Similarity 0.587 NPC469938
Remote Similarity 0.5868 NPC150259
Remote Similarity 0.5868 NPC105127
Remote Similarity 0.5854 NPC82295
Remote Similarity 0.5852 NPC38736
Remote Similarity 0.5852 NPC207726
Remote Similarity 0.5851 NPC472109
Remote Similarity 0.5851 NPC472110
Remote Similarity 0.5847 NPC476686
Remote Similarity 0.5847 NPC105758
Remote Similarity 0.5847 NPC476688
Remote Similarity 0.5843 NPC206819
Remote Similarity 0.5843 NPC318065
Remote Similarity 0.5842 NPC94752
Remote Similarity 0.5838 NPC315715
Remote Similarity 0.5833 NPC162268

Drug Structure

External Identifiers

TTD   DNC001057
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   4592
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  298.15
ALogP  -2.0185
MLogP  2.34
XLogP  2.898
HDA  7
HBD  3
Rotatable Bonds  7
TPSA  86.83
RO5 Violation  0