Drug Information

Drug ID:  NPD2875
Drug Name:  
Molecular Formula:  C18H19FN6
Canonical SMILES:  Fc1ccc(cc1)c1ncn(c1c1cc[nH]c(=N)n1)C1CCNCC1
Standard InCHI:  InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)
Standard InCHIKey:  VSPFURGQAYMVAN-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2875

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 0.8176 NPC317054
Intermediate Similarity 0.8133 NPC470203
Intermediate Similarity 0.8072 NPC122141
Intermediate Similarity 0.8072 NPC470204
Intermediate Similarity 0.8049 NPC476219
Intermediate Similarity 0.7939 NPC476297
Intermediate Similarity 0.7917 NPC225018
Intermediate Similarity 0.7904 NPC300238
Intermediate Similarity 0.7853 NPC114209
Intermediate Similarity 0.784 NPC204141
Intermediate Similarity 0.7701 NPC469308
Intermediate Similarity 0.7683 NPC143872
Intermediate Similarity 0.7625 NPC125746
Intermediate Similarity 0.7605 NPC469975
Intermediate Similarity 0.756 NPC325903
Intermediate Similarity 0.7542 NPC307191
Intermediate Similarity 0.753 NPC469811
Intermediate Similarity 0.7515 NPC120070
Intermediate Similarity 0.75 NPC470233
Intermediate Similarity 0.7485 NPC321911
Intermediate Similarity 0.7485 NPC282531
Intermediate Similarity 0.747 NPC63545
Intermediate Similarity 0.7459 NPC108011
Intermediate Similarity 0.7425 NPC179787
Intermediate Similarity 0.7425 NPC201380
Intermediate Similarity 0.7394 NPC20144
Intermediate Similarity 0.7356 NPC478184
Intermediate Similarity 0.7356 NPC317105
Intermediate Similarity 0.7346 NPC216159
Intermediate Similarity 0.7337 NPC40070
Intermediate Similarity 0.7317 NPC88097
Intermediate Similarity 0.7312 NPC101165
Intermediate Similarity 0.7299 NPC478185
Intermediate Similarity 0.7282 NPC116555
Intermediate Similarity 0.7273 NPC115611
Intermediate Similarity 0.7257 NPC478182
Intermediate Similarity 0.7257 NPC247987
Intermediate Similarity 0.7239 NPC325252
Intermediate Similarity 0.7222 NPC280852
Intermediate Similarity 0.7222 NPC471603
Intermediate Similarity 0.7212 NPC73767
Intermediate Similarity 0.7212 NPC110126
Intermediate Similarity 0.7198 NPC16659
Intermediate Similarity 0.7197 NPC27740
Intermediate Similarity 0.7195 NPC105127
Intermediate Similarity 0.7184 NPC206819
Intermediate Similarity 0.7184 NPC293487
Intermediate Similarity 0.7184 NPC56765
Intermediate Similarity 0.7184 NPC318065
Intermediate Similarity 0.7184 NPC475990
Intermediate Similarity 0.7178 NPC198988
Intermediate Similarity 0.7169 NPC469779
Intermediate Similarity 0.7169 NPC469768
Intermediate Similarity 0.7169 NPC469780
Intermediate Similarity 0.7169 NPC469783
Intermediate Similarity 0.7169 NPC469767
Intermediate Similarity 0.7169 NPC469761
Intermediate Similarity 0.7169 NPC469784
Intermediate Similarity 0.7143 NPC265710
Intermediate Similarity 0.7134 NPC96102
Intermediate Similarity 0.7127 NPC474958
Intermediate Similarity 0.7126 NPC473868
Intermediate Similarity 0.7126 NPC63157
Intermediate Similarity 0.7126 NPC236711
Intermediate Similarity 0.7126 NPC469766
Intermediate Similarity 0.7119 NPC17751
Intermediate Similarity 0.7119 NPC280864
Intermediate Similarity 0.7118 NPC470111
Intermediate Similarity 0.7107 NPC71238
Intermediate Similarity 0.7099 NPC82295
Intermediate Similarity 0.7091 NPC84911
Intermediate Similarity 0.7088 NPC473380
Intermediate Similarity 0.7088 NPC240088
Intermediate Similarity 0.7085 NPC54981
Intermediate Similarity 0.7079 NPC49217
Intermediate Similarity 0.7079 NPC478183
Intermediate Similarity 0.7066 NPC284635
Intermediate Similarity 0.7066 NPC59084
Intermediate Similarity 0.7056 NPC82331
Intermediate Similarity 0.7052 NPC232798
Intermediate Similarity 0.703 NPC218268
Intermediate Similarity 0.703 NPC261195
Intermediate Similarity 0.703 NPC29886
Intermediate Similarity 0.7027 NPC471609
Intermediate Similarity 0.7022 NPC2165
Intermediate Similarity 0.7022 NPC195507
Intermediate Similarity 0.7018 NPC21605
Intermediate Similarity 0.7006 NPC253687
Remote Similarity 0.6989 NPC474880
Remote Similarity 0.6989 NPC221786
Remote Similarity 0.6988 NPC314102
Remote Similarity 0.6988 NPC251722
Remote Similarity 0.6988 NPC150259
Remote Similarity 0.6982 NPC42483
Remote Similarity 0.6978 NPC471579
Remote Similarity 0.6971 NPC476464
Remote Similarity 0.6964 NPC2949
Remote Similarity 0.6964 NPC279081
Remote Similarity 0.6959 NPC288838
Remote Similarity 0.6937 NPC245244
Remote Similarity 0.6937 NPC166424
Remote Similarity 0.6937 NPC146373
Remote Similarity 0.6936 NPC53947
Remote Similarity 0.6933 NPC22079
Remote Similarity 0.6931 NPC472289
Remote Similarity 0.6927 NPC274229
Remote Similarity 0.6918 NPC46358
Remote Similarity 0.6912 NPC267811
Remote Similarity 0.6906 NPC32534
Remote Similarity 0.6906 NPC91895
Remote Similarity 0.6906 NPC194411
Remote Similarity 0.6901 NPC314372
Remote Similarity 0.6899 NPC265605
Remote Similarity 0.6899 NPC48564
Remote Similarity 0.6899 NPC182570
Remote Similarity 0.6893 NPC477591
Remote Similarity 0.6893 NPC41257
Remote Similarity 0.689 NPC471322
Remote Similarity 0.6882 NPC190296
Remote Similarity 0.6872 NPC90723
Remote Similarity 0.6864 NPC230002
Remote Similarity 0.6862 NPC476341
Remote Similarity 0.6854 NPC229173
Remote Similarity 0.6851 NPC63751
Remote Similarity 0.6847 NPC282247
Remote Similarity 0.6839 NPC24678
Remote Similarity 0.6839 NPC105818
Remote Similarity 0.6839 NPC33421
Remote Similarity 0.6836 NPC216643
Remote Similarity 0.6836 NPC286427
Remote Similarity 0.6829 NPC282398
Remote Similarity 0.6823 NPC304187
Remote Similarity 0.6823 NPC477167
Remote Similarity 0.6823 NPC477166
Remote Similarity 0.6823 NPC473342
Remote Similarity 0.6813 NPC97343
Remote Similarity 0.6806 NPC231536
Remote Similarity 0.6805 NPC104483
Remote Similarity 0.6802 NPC470440
Remote Similarity 0.6802 NPC159856
Remote Similarity 0.6796 NPC474561
Remote Similarity 0.6796 NPC49954
Remote Similarity 0.6796 NPC56233
Remote Similarity 0.6793 NPC280297
Remote Similarity 0.6793 NPC37423
Remote Similarity 0.6793 NPC275305
Remote Similarity 0.678 NPC51054
Remote Similarity 0.6772 NPC99939
Remote Similarity 0.6772 NPC15102
Remote Similarity 0.6772 NPC308931
Remote Similarity 0.6763 NPC478186
Remote Similarity 0.6761 NPC469786
Remote Similarity 0.6761 NPC469765
Remote Similarity 0.6761 NPC73952
Remote Similarity 0.6761 NPC259644
Remote Similarity 0.6761 NPC469763
Remote Similarity 0.6761 NPC25008
Remote Similarity 0.6761 NPC200214
Remote Similarity 0.6761 NPC469760
Remote Similarity 0.676 NPC215584
Remote Similarity 0.676 NPC44773
Remote Similarity 0.676 NPC279918
Remote Similarity 0.6735 NPC265576
Remote Similarity 0.6724 NPC471957
Remote Similarity 0.6723 NPC212376
Remote Similarity 0.6723 NPC75540
Remote Similarity 0.6723 NPC80597
Remote Similarity 0.6723 NPC211572
Remote Similarity 0.6723 NPC70922
Remote Similarity 0.6722 NPC282231
Remote Similarity 0.672 NPC68354
Remote Similarity 0.672 NPC21429
Remote Similarity 0.672 NPC59269
Remote Similarity 0.6714 NPC69843
Remote Similarity 0.6705 NPC469525
Remote Similarity 0.6704 NPC135141
Remote Similarity 0.6704 NPC92796
Remote Similarity 0.6685 NPC469785
Remote Similarity 0.6685 NPC194640
Remote Similarity 0.6685 NPC271797
Remote Similarity 0.6685 NPC21174
Remote Similarity 0.6684 NPC12649
Remote Similarity 0.6684 NPC215795
Remote Similarity 0.6684 NPC176199
Remote Similarity 0.6684 NPC11126
Remote Similarity 0.6667 NPC476521
Remote Similarity 0.6667 NPC476322
Remote Similarity 0.6667 NPC296437
Remote Similarity 0.6649 NPC24864
Remote Similarity 0.6648 NPC469762
Remote Similarity 0.6648 NPC193740
Remote Similarity 0.6647 NPC476528
Remote Similarity 0.6647 NPC476433
Remote Similarity 0.6646 NPC297486
Remote Similarity 0.6646 NPC41174
Remote Similarity 0.6646 NPC240136
Remote Similarity 0.6646 NPC471402
Remote Similarity 0.6632 NPC228835
Remote Similarity 0.663 NPC164664
Remote Similarity 0.663 NPC474897

Drug Structure

External Identifiers

TTD   DNC002813
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5164
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  338.17
ALogP  -1.4006
MLogP  2.67
XLogP  2.716
HDA  6
HBD  3
Rotatable Bonds  4
TPSA  78.09
RO5 Violation  0