Drug Information

Drug ID:  NPD1332
Drug Name:  
Molecular Formula:  C14H17N5
Canonical SMILES:  CN(CCc1c[nH]c2c1cc(cc2)n1cnnc1)C
Standard InCHI:  InChI=1S/C14H17N5/c1-18(2)6-5-11-8-15-14-4-3-12(7-13(11)14)19-9-16-17-10-19/h3-4,7-10,15H,5-6H2,1-2H3
Standard InCHIKey:  IGNXHSPBUUSUHB-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1332

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 0.8086 NPC73767
Intermediate Similarity 0.8084 NPC53947
Intermediate Similarity 0.807 NPC470204
Intermediate Similarity 0.8023 NPC470203
Intermediate Similarity 0.8012 NPC288838
Intermediate Similarity 0.8012 NPC143872
Intermediate Similarity 0.7989 NPC49217
Intermediate Similarity 0.7975 NPC110126
Intermediate Similarity 0.7963 NPC84911
Intermediate Similarity 0.7933 NPC265710
Intermediate Similarity 0.7927 NPC469783
Intermediate Similarity 0.7927 NPC469767
Intermediate Similarity 0.7927 NPC469761
Intermediate Similarity 0.7927 NPC469780
Intermediate Similarity 0.7927 NPC469768
Intermediate Similarity 0.7927 NPC469784
Intermediate Similarity 0.7927 NPC469779
Intermediate Similarity 0.7901 NPC261195
Intermediate Similarity 0.7901 NPC29886
Intermediate Similarity 0.7901 NPC96102
Intermediate Similarity 0.7889 NPC16659
Intermediate Similarity 0.7879 NPC469766
Intermediate Similarity 0.7853 NPC105127
Intermediate Similarity 0.7778 NPC240088
Intermediate Similarity 0.7778 NPC473380
Intermediate Similarity 0.7765 NPC317054
Intermediate Similarity 0.7759 NPC122141
Intermediate Similarity 0.7746 NPC216643
Intermediate Similarity 0.7738 NPC314372
Intermediate Similarity 0.7725 NPC190296
Intermediate Similarity 0.7711 NPC279081
Intermediate Similarity 0.7706 NPC321911
Intermediate Similarity 0.7701 NPC135141
Intermediate Similarity 0.7701 NPC92796
Intermediate Similarity 0.7654 NPC82295
Intermediate Similarity 0.7647 NPC179787
Intermediate Similarity 0.7647 NPC469811
Intermediate Similarity 0.7647 NPC201380
Intermediate Similarity 0.7633 NPC204141
Intermediate Similarity 0.7605 NPC230002
Intermediate Similarity 0.76 NPC318065
Intermediate Similarity 0.76 NPC300238
Intermediate Similarity 0.76 NPC206819
Intermediate Similarity 0.76 NPC56765
Intermediate Similarity 0.7588 NPC63545
Intermediate Similarity 0.7572 NPC200214
Intermediate Similarity 0.7558 NPC24678
Intermediate Similarity 0.7558 NPC105818
Intermediate Similarity 0.7544 NPC471957
Intermediate Similarity 0.7543 NPC286427
Intermediate Similarity 0.753 NPC125746
Intermediate Similarity 0.7529 NPC159856
Intermediate Similarity 0.7514 NPC470233
Intermediate Similarity 0.75 NPC41257
Intermediate Similarity 0.7472 NPC90723
Intermediate Similarity 0.7472 NPC317105
Intermediate Similarity 0.7471 NPC469765
Intermediate Similarity 0.7471 NPC259644
Intermediate Similarity 0.7471 NPC469760
Intermediate Similarity 0.7471 NPC325903
Intermediate Similarity 0.7471 NPC469763
Intermediate Similarity 0.7471 NPC469786
Intermediate Similarity 0.7471 NPC25008
Intermediate Similarity 0.7471 NPC73952
Intermediate Similarity 0.7459 NPC307191
Intermediate Similarity 0.7458 NPC44773
Intermediate Similarity 0.7458 NPC215584
Intermediate Similarity 0.7432 NPC280852
Intermediate Similarity 0.743 NPC17751
Intermediate Similarity 0.743 NPC280864
Intermediate Similarity 0.7429 NPC70922
Intermediate Similarity 0.7429 NPC80597
Intermediate Similarity 0.7429 NPC212376
Intermediate Similarity 0.7429 NPC34844
Intermediate Similarity 0.7429 NPC75540
Intermediate Similarity 0.7429 NPC211572
Intermediate Similarity 0.7425 NPC150259
Intermediate Similarity 0.7418 NPC477611
Intermediate Similarity 0.7414 NPC470823
Intermediate Similarity 0.7405 NPC314919
Intermediate Similarity 0.7387 NPC116555
Intermediate Similarity 0.7371 NPC141926
Intermediate Similarity 0.7345 NPC236711
Intermediate Similarity 0.733 NPC476297
Intermediate Similarity 0.733 NPC476219
Intermediate Similarity 0.7318 NPC225018
Intermediate Similarity 0.7314 NPC216713
Intermediate Similarity 0.7308 NPC194411
Intermediate Similarity 0.7305 NPC198988
Intermediate Similarity 0.7297 NPC59269
Intermediate Similarity 0.7288 NPC469785
Intermediate Similarity 0.7273 NPC22079
Intermediate Similarity 0.7262 NPC325252
Intermediate Similarity 0.7262 NPC218268
Intermediate Similarity 0.7254 NPC188821
Intermediate Similarity 0.7254 NPC474180
Intermediate Similarity 0.7247 NPC469762
Intermediate Similarity 0.7207 NPC221786
Intermediate Similarity 0.7207 NPC474880
Intermediate Similarity 0.7207 NPC475990
Intermediate Similarity 0.7206 NPC282247
Intermediate Similarity 0.7198 NPC160105
Intermediate Similarity 0.7193 NPC115611
Intermediate Similarity 0.7193 NPC59084
Intermediate Similarity 0.7193 NPC2949
Intermediate Similarity 0.7189 NPC37423
Intermediate Similarity 0.7189 NPC275305
Intermediate Similarity 0.7182 NPC311276
Intermediate Similarity 0.7174 NPC82331
Intermediate Similarity 0.7167 NPC229173
Intermediate Similarity 0.7159 NPC40070
Intermediate Similarity 0.7151 NPC63157
Intermediate Similarity 0.7151 NPC473868
Intermediate Similarity 0.7143 NPC114209
Intermediate Similarity 0.7135 NPC88097
Intermediate Similarity 0.7134 NPC250361
Intermediate Similarity 0.7127 NPC282231
Intermediate Similarity 0.7126 NPC475450
Intermediate Similarity 0.7118 NPC314102
Intermediate Similarity 0.7118 NPC251722
Intermediate Similarity 0.7112 NPC68354
Intermediate Similarity 0.7108 NPC473587
Intermediate Similarity 0.7107 NPC474389
Intermediate Similarity 0.7105 NPC108011
Intermediate Similarity 0.7104 NPC474561
Intermediate Similarity 0.7104 NPC49954
Intermediate Similarity 0.7101 NPC267811
Intermediate Similarity 0.7099 NPC41174
Intermediate Similarity 0.7097 NPC280297
Intermediate Similarity 0.7097 NPC471579
Intermediate Similarity 0.7088 NPC247987
Intermediate Similarity 0.7088 NPC149265
Intermediate Similarity 0.7088 NPC40779
Intermediate Similarity 0.7086 NPC316069
Intermediate Similarity 0.7074 NPC176199
Intermediate Similarity 0.7074 NPC215795
Intermediate Similarity 0.7072 NPC279918
Intermediate Similarity 0.7072 NPC131718
Intermediate Similarity 0.7068 NPC15102
Intermediate Similarity 0.7068 NPC308931
Intermediate Similarity 0.7068 NPC99939
Intermediate Similarity 0.7066 NPC475428
Intermediate Similarity 0.7065 NPC63751
Intermediate Similarity 0.7062 NPC33421
Intermediate Similarity 0.7059 NPC474958
Intermediate Similarity 0.7049 NPC274229
Intermediate Similarity 0.7048 NPC473762
Intermediate Similarity 0.7045 NPC470111
Intermediate Similarity 0.7043 NPC314603
Intermediate Similarity 0.7043 NPC313791
Intermediate Similarity 0.7037 NPC164228
Intermediate Similarity 0.7027 NPC97343
Intermediate Similarity 0.7026 NPC314058
Intermediate Similarity 0.7026 NPC316018
Intermediate Similarity 0.7026 NPC315617
Intermediate Similarity 0.7026 NPC316359
Intermediate Similarity 0.7024 NPC179365
Intermediate Similarity 0.7021 NPC284775
Intermediate Similarity 0.7017 NPC230869
Intermediate Similarity 0.701 NPC231536
Intermediate Similarity 0.7 NPC469308
Remote Similarity 0.6983 NPC232798
Remote Similarity 0.698 NPC473376
Remote Similarity 0.6977 NPC69843
Remote Similarity 0.6973 NPC201700
Remote Similarity 0.6959 NPC321708
Remote Similarity 0.6959 NPC213629
Remote Similarity 0.6949 NPC21605
Remote Similarity 0.6944 NPC477815
Remote Similarity 0.6942 NPC54981
Remote Similarity 0.6939 NPC477166
Remote Similarity 0.6939 NPC477167
Remote Similarity 0.6939 NPC304187
Remote Similarity 0.6939 NPC473342
Remote Similarity 0.6935 NPC474897
Remote Similarity 0.6932 NPC470440
Remote Similarity 0.6931 NPC14113
Remote Similarity 0.6931 NPC145885
Remote Similarity 0.6931 NPC84827
Remote Similarity 0.6919 NPC54988
Remote Similarity 0.6915 NPC293216
Remote Similarity 0.691 NPC282531
Remote Similarity 0.691 NPC2272
Remote Similarity 0.6906 NPC51054
Remote Similarity 0.6902 NPC194640
Remote Similarity 0.6902 NPC102423
Remote Similarity 0.6901 NPC130570
Remote Similarity 0.6898 NPC470498
Remote Similarity 0.6895 NPC11126
Remote Similarity 0.6891 NPC188387
Remote Similarity 0.6891 NPC163421
Remote Similarity 0.6882 NPC473930
Remote Similarity 0.6879 NPC169433
Remote Similarity 0.6864 NPC282398
Remote Similarity 0.6857 NPC476454
Remote Similarity 0.6856 NPC94752
Remote Similarity 0.6848 NPC46358
Remote Similarity 0.6842 NPC248454
Remote Similarity 0.6839 NPC312092
Remote Similarity 0.6836 NPC285731

Drug Structure

External Identifiers

TTD   DNC003697
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9881526
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  255.15
ALogP  0.0778
MLogP  2.45
XLogP  1.804
HDA  5
HBD  1
Rotatable Bonds  6
TPSA  49.22
RO5 Violation  0