Drug Information

Drug ID:  NPD4374
Drug Name:  
Molecular Formula:  C21H20N4
Canonical SMILES:  [nH]1ccc(=Nc2ccc(cc2)NCCc2c[nH]c3c2cccc3)cc1
Standard InCHI:  InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25)
Standard InCHIKey:  CEGSUKYESLWKJP-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4374

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 0.922 NPC469780
High Similarity 0.922 NPC469767
High Similarity 0.922 NPC469779
High Similarity 0.922 NPC469783
High Similarity 0.922 NPC469761
High Similarity 0.922 NPC469784
High Similarity 0.922 NPC469768
High Similarity 0.9209 NPC96102
High Similarity 0.9167 NPC143872
High Similarity 0.9167 NPC288838
High Similarity 0.9155 NPC469766
High Similarity 0.9149 NPC73767
High Similarity 0.9143 NPC105127
High Similarity 0.9143 NPC84911
High Similarity 0.911 NPC53947
High Similarity 0.9071 NPC29886
High Similarity 0.9071 NPC261195
High Similarity 0.9014 NPC110126
High Similarity 0.9 NPC318065
High Similarity 0.9 NPC206819
High Similarity 0.8986 NPC325903
High Similarity 0.8951 NPC279081
High Similarity 0.8933 NPC216643
High Similarity 0.8921 NPC82295
High Similarity 0.8844 NPC469811
High Similarity 0.8836 NPC314372
High Similarity 0.8828 NPC190296
High Similarity 0.8819 NPC230002
High Similarity 0.8816 NPC122141
High Similarity 0.8808 NPC286427
High Similarity 0.8784 NPC321911
High Similarity 0.8776 NPC63545
High Similarity 0.8774 NPC63751
High Similarity 0.875 NPC56765
High Similarity 0.875 NPC135141
High Similarity 0.875 NPC41257
High Similarity 0.875 NPC92796
High Similarity 0.8725 NPC105818
High Similarity 0.8725 NPC24678
High Similarity 0.8716 NPC179787
High Similarity 0.8716 NPC201380
High Similarity 0.8714 NPC22079
High Similarity 0.8707 NPC159856
High Similarity 0.8667 NPC470233
High Similarity 0.8636 NPC470203
High Similarity 0.8611 NPC125746
High Similarity 0.8609 NPC469760
High Similarity 0.8609 NPC259644
High Similarity 0.8609 NPC469765
High Similarity 0.8609 NPC469763
High Similarity 0.8609 NPC469786
High Similarity 0.8609 NPC25008
High Similarity 0.8609 NPC73952
High Similarity 0.8599 NPC194411
High Similarity 0.8591 NPC471957
High Similarity 0.8581 NPC317105
High Similarity 0.8571 NPC470204
High Similarity 0.8571 NPC44773
High Similarity 0.8571 NPC215584
High Similarity 0.8562 NPC59269
High Similarity 0.8561 NPC250361
High Similarity 0.8553 NPC75540
High Similarity 0.8553 NPC212376
High Similarity 0.8553 NPC70922
High Similarity 0.8553 NPC211572
High Similarity 0.8553 NPC80597
High Similarity 0.8521 NPC475450
Intermediate Similarity 0.8497 NPC469785
Intermediate Similarity 0.8487 NPC200214
Intermediate Similarity 0.8483 NPC251722
Intermediate Similarity 0.8483 NPC314102
Intermediate Similarity 0.8471 NPC474561
Intermediate Similarity 0.8471 NPC49954
Intermediate Similarity 0.8462 NPC473930
Intermediate Similarity 0.8452 NPC279918
Intermediate Similarity 0.8442 NPC469762
Intermediate Similarity 0.844 NPC473762
Intermediate Similarity 0.8438 NPC275305
Intermediate Similarity 0.8438 NPC37423
Intermediate Similarity 0.8421 NPC216713
Intermediate Similarity 0.8421 NPC470823
Intermediate Similarity 0.8414 NPC218268
Intermediate Similarity 0.8414 NPC325252
Intermediate Similarity 0.8408 NPC280864
Intermediate Similarity 0.8408 NPC17751
Intermediate Similarity 0.8397 NPC282231
Intermediate Similarity 0.8387 NPC475990
Intermediate Similarity 0.838 NPC473587
Intermediate Similarity 0.8375 NPC477611
Intermediate Similarity 0.8367 NPC88097
Intermediate Similarity 0.8366 NPC141926
Intermediate Similarity 0.8356 NPC150259
Intermediate Similarity 0.8345 NPC198988
Intermediate Similarity 0.8344 NPC90723
Intermediate Similarity 0.8333 NPC68354
Intermediate Similarity 0.8323 NPC236711
Intermediate Similarity 0.8322 NPC475428
Intermediate Similarity 0.8312 NPC34844
Intermediate Similarity 0.8311 NPC59084
Intermediate Similarity 0.8311 NPC2949
Intermediate Similarity 0.8282 NPC215795
Intermediate Similarity 0.8282 NPC176199
Intermediate Similarity 0.828 NPC225018
Intermediate Similarity 0.8272 NPC280852
Intermediate Similarity 0.8264 NPC179365
Intermediate Similarity 0.8255 NPC473868
Intermediate Similarity 0.8255 NPC63157
Intermediate Similarity 0.8253 NPC99939
Intermediate Similarity 0.8253 NPC308931
Intermediate Similarity 0.8253 NPC15102
Intermediate Similarity 0.8239 NPC54988
Intermediate Similarity 0.8239 NPC160105
Intermediate Similarity 0.8228 NPC311276
Intermediate Similarity 0.8228 NPC194640
Intermediate Similarity 0.8212 NPC204141
Intermediate Similarity 0.8188 NPC115611
Intermediate Similarity 0.8187 NPC201700
Intermediate Similarity 0.8158 NPC316069
Intermediate Similarity 0.8153 NPC221786
Intermediate Similarity 0.8153 NPC474880
Intermediate Similarity 0.8143 NPC41174
Intermediate Similarity 0.8141 NPC51054
Intermediate Similarity 0.8121 NPC312092
Intermediate Similarity 0.8117 NPC33421
Intermediate Similarity 0.8117 NPC40070
Intermediate Similarity 0.8113 NPC40779
Intermediate Similarity 0.811 NPC248454
Intermediate Similarity 0.8105 NPC21605
Intermediate Similarity 0.8101 NPC131718
Intermediate Similarity 0.8086 NPC470498
Intermediate Similarity 0.8085 NPC46358
Intermediate Similarity 0.8063 NPC274229
Intermediate Similarity 0.8054 NPC169433
Intermediate Similarity 0.8052 NPC37548
Intermediate Similarity 0.8049 NPC474958
Intermediate Similarity 0.8038 NPC230869
Intermediate Similarity 0.8037 NPC314603
Intermediate Similarity 0.8026 NPC242556
Intermediate Similarity 0.8012 NPC314919
Intermediate Similarity 0.8012 NPC49217
Intermediate Similarity 0.8 NPC284775
Intermediate Similarity 0.8 NPC151939
Intermediate Similarity 0.7988 NPC280297
Intermediate Similarity 0.7987 NPC470111
Intermediate Similarity 0.7987 NPC229173
Intermediate Similarity 0.7975 NPC82331
Intermediate Similarity 0.7964 NPC307191
Intermediate Similarity 0.7961 NPC20144
Intermediate Similarity 0.7952 NPC11126
Intermediate Similarity 0.7947 NPC284635
Intermediate Similarity 0.7935 NPC2272
Intermediate Similarity 0.7917 NPC163055
Intermediate Similarity 0.7914 NPC97343
Intermediate Similarity 0.7904 NPC300688
Intermediate Similarity 0.7902 NPC27740
Intermediate Similarity 0.7898 NPC232798
Intermediate Similarity 0.7891 NPC101165
Intermediate Similarity 0.7888 NPC102423
Intermediate Similarity 0.7888 NPC149265
Intermediate Similarity 0.7888 NPC478184
Intermediate Similarity 0.7888 NPC478182
Intermediate Similarity 0.7882 NPC94752
Intermediate Similarity 0.7879 NPC471579
Intermediate Similarity 0.7871 NPC477134
Intermediate Similarity 0.787 NPC228835
Intermediate Similarity 0.7857 NPC470440
Intermediate Similarity 0.7848 NPC470507
Intermediate Similarity 0.7848 NPC38736
Intermediate Similarity 0.7848 NPC476219
Intermediate Similarity 0.7844 NPC213468
Intermediate Similarity 0.7823 NPC282398
Intermediate Similarity 0.7821 NPC187951
Intermediate Similarity 0.7821 NPC124005
Intermediate Similarity 0.7812 NPC293487
Intermediate Similarity 0.7799 NPC285469
Intermediate Similarity 0.7798 NPC16659
Intermediate Similarity 0.7791 NPC321708
Intermediate Similarity 0.7771 NPC148592
Intermediate Similarity 0.7746 NPC231536
Intermediate Similarity 0.7744 NPC78020
Intermediate Similarity 0.7742 NPC285731
Intermediate Similarity 0.7738 NPC265710
Intermediate Similarity 0.7736 NPC476297
Intermediate Similarity 0.7733 NPC17059
Intermediate Similarity 0.773 NPC42372
Intermediate Similarity 0.773 NPC54102
Intermediate Similarity 0.773 NPC91958
Intermediate Similarity 0.773 NPC162689
Intermediate Similarity 0.7724 NPC146373
Intermediate Similarity 0.7724 NPC245244
Intermediate Similarity 0.7724 NPC166424
Intermediate Similarity 0.7711 NPC313791
Intermediate Similarity 0.7697 NPC474897
Intermediate Similarity 0.7688 NPC476464
Intermediate Similarity 0.7683 NPC478183
Intermediate Similarity 0.7679 NPC473380
Intermediate Similarity 0.7679 NPC145885
Intermediate Similarity 0.7679 NPC240088
Intermediate Similarity 0.7679 NPC84827
Intermediate Similarity 0.7679 NPC14113

Drug Structure

External Identifiers

TTD   DNCL002133
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11609586
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  328.17
ALogP  -1.4194
MLogP  3.33
XLogP  4.789
HDA  4
HBD  3
Rotatable Bonds  5
TPSA  52.21
RO5 Violation  0