Drug Information

Drug ID:  NPD3341
Drug Name:  
Molecular Formula:  C19H19FN4
Canonical SMILES:  Fc1ccc(cc1)c1ncn(c1c1ccncc1)C1CCNCC1
Standard InCHI:  InChI=1S/C19H19FN4/c20-16-3-1-14(2-4-16)18-19(15-5-9-21-10-6-15)24(13-23-18)17-7-11-22-12-8-17/h1-6,9-10,13,17,22H,7-8,11-12H2
Standard InCHIKey:  QBACMJFLMUCPNA-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3341

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 0.8639 NPC317054
High Similarity 0.8528 NPC476219
Intermediate Similarity 0.8494 NPC470203
Intermediate Similarity 0.8434 NPC470204
Intermediate Similarity 0.8214 NPC122141
Intermediate Similarity 0.8193 NPC476297
Intermediate Similarity 0.8182 NPC470233
Intermediate Similarity 0.8059 NPC225018
Intermediate Similarity 0.8024 NPC325903
Intermediate Similarity 0.8021 NPC469308
Intermediate Similarity 0.8012 NPC40070
Intermediate Similarity 0.8 NPC469811
Intermediate Similarity 0.7952 NPC321911
Intermediate Similarity 0.7939 NPC63545
Intermediate Similarity 0.7892 NPC179787
Intermediate Similarity 0.7892 NPC201380
Intermediate Similarity 0.7877 NPC307191
Intermediate Similarity 0.7853 NPC280852
Intermediate Similarity 0.7803 NPC317105
Intermediate Similarity 0.779 NPC108011
Intermediate Similarity 0.7771 NPC204141
Intermediate Similarity 0.7679 NPC114209
Intermediate Similarity 0.763 NPC300238
Intermediate Similarity 0.7619 NPC143872
Intermediate Similarity 0.76 NPC478184
Intermediate Similarity 0.7598 NPC471579
Intermediate Similarity 0.759 NPC116555
Intermediate Similarity 0.7576 NPC88097
Intermediate Similarity 0.7574 NPC470111
Intermediate Similarity 0.7572 NPC236711
Intermediate Similarity 0.7556 NPC474958
Intermediate Similarity 0.7543 NPC478185
Intermediate Similarity 0.753 NPC115611
Intermediate Similarity 0.7525 NPC471603
Intermediate Similarity 0.75 NPC478182
Intermediate Similarity 0.7486 NPC82331
Intermediate Similarity 0.747 NPC110126
Intermediate Similarity 0.747 NPC73767
Intermediate Similarity 0.7455 NPC105127
Intermediate Similarity 0.744 NPC20144
Intermediate Similarity 0.7432 NPC16659
Intermediate Similarity 0.7429 NPC293487
Intermediate Similarity 0.7429 NPC56765
Intermediate Similarity 0.7427 NPC282531
Intermediate Similarity 0.7425 NPC469768
Intermediate Similarity 0.7425 NPC469761
Intermediate Similarity 0.7425 NPC469783
Intermediate Similarity 0.7425 NPC469784
Intermediate Similarity 0.7425 NPC469779
Intermediate Similarity 0.7425 NPC469780
Intermediate Similarity 0.7425 NPC469767
Intermediate Similarity 0.7421 NPC146373
Intermediate Similarity 0.7421 NPC166424
Intermediate Similarity 0.7421 NPC245244
Intermediate Similarity 0.7416 NPC56233
Intermediate Similarity 0.7412 NPC288838
Intermediate Similarity 0.7394 NPC231536
Intermediate Similarity 0.7394 NPC96102
Intermediate Similarity 0.7384 NPC53947
Intermediate Similarity 0.7381 NPC469766
Intermediate Similarity 0.7377 NPC265710
Intermediate Similarity 0.736 NPC274229
Intermediate Similarity 0.736 NPC2165
Intermediate Similarity 0.736 NPC195507
Intermediate Similarity 0.7358 NPC27740
Intermediate Similarity 0.7349 NPC84911
Intermediate Similarity 0.7349 NPC314102
Intermediate Similarity 0.7349 NPC251722
Intermediate Similarity 0.734 NPC472289
Intermediate Similarity 0.733 NPC474880
Intermediate Similarity 0.733 NPC221786
Intermediate Similarity 0.733 NPC477591
Intermediate Similarity 0.733 NPC475990
Intermediate Similarity 0.7321 NPC284635
Intermediate Similarity 0.7318 NPC49217
Intermediate Similarity 0.7318 NPC478183
Intermediate Similarity 0.7306 NPC265576
Intermediate Similarity 0.7289 NPC29886
Intermediate Similarity 0.7289 NPC325252
Intermediate Similarity 0.7289 NPC261195
Intermediate Similarity 0.7288 NPC229173
Intermediate Similarity 0.7273 NPC216643
Intermediate Similarity 0.7267 NPC21605
Intermediate Similarity 0.7256 NPC82295
Intermediate Similarity 0.7256 NPC101165
Intermediate Similarity 0.7251 NPC86288
Intermediate Similarity 0.7246 NPC125746
Intermediate Similarity 0.7246 NPC150259
Intermediate Similarity 0.7238 NPC97343
Intermediate Similarity 0.7232 NPC206819
Intermediate Similarity 0.7232 NPC318065
Intermediate Similarity 0.7229 NPC198988
Intermediate Similarity 0.7228 NPC473380
Intermediate Similarity 0.7228 NPC240088
Intermediate Similarity 0.7219 NPC279081
Intermediate Similarity 0.7207 NPC247987
Intermediate Similarity 0.7206 NPC267811
Intermediate Similarity 0.7195 NPC69914
Intermediate Similarity 0.7191 NPC44773
Intermediate Similarity 0.7191 NPC215584
Intermediate Similarity 0.7176 NPC473868
Intermediate Similarity 0.7176 NPC63157
Intermediate Similarity 0.7159 NPC120070
Intermediate Similarity 0.7151 NPC253687
Intermediate Similarity 0.7151 NPC314372
Intermediate Similarity 0.7143 NPC476322
Intermediate Similarity 0.7143 NPC91895
Intermediate Similarity 0.7143 NPC469975
Intermediate Similarity 0.7143 NPC32534
Intermediate Similarity 0.7143 NPC282247
Intermediate Similarity 0.7135 NPC92796
Intermediate Similarity 0.7135 NPC41257
Intermediate Similarity 0.7135 NPC190296
Intermediate Similarity 0.7135 NPC135141
Intermediate Similarity 0.7134 NPC476131
Intermediate Similarity 0.7119 NPC476464
Intermediate Similarity 0.7118 NPC59084
Intermediate Similarity 0.7118 NPC230002
Intermediate Similarity 0.7111 NPC90723
Intermediate Similarity 0.7104 NPC201634
Intermediate Similarity 0.7086 NPC24678
Intermediate Similarity 0.7086 NPC105818
Intermediate Similarity 0.7083 NPC218268
Intermediate Similarity 0.7083 NPC216159
Intermediate Similarity 0.7081 NPC46358
Intermediate Similarity 0.7079 NPC286427
Intermediate Similarity 0.7072 NPC17751
Intermediate Similarity 0.7072 NPC280864
Intermediate Similarity 0.7063 NPC182570
Intermediate Similarity 0.7063 NPC48564
Intermediate Similarity 0.7063 NPC265605
Intermediate Similarity 0.7052 NPC159856
Intermediate Similarity 0.705 NPC475288
Intermediate Similarity 0.7049 NPC474897
Intermediate Similarity 0.7048 NPC471322
Intermediate Similarity 0.7027 NPC297034
Intermediate Similarity 0.7018 NPC2949
Intermediate Similarity 0.7006 NPC138842
Intermediate Similarity 0.7006 NPC73952
Intermediate Similarity 0.7006 NPC469786
Intermediate Similarity 0.7006 NPC259644
Intermediate Similarity 0.7006 NPC469760
Intermediate Similarity 0.7006 NPC469765
Intermediate Similarity 0.7006 NPC469763
Intermediate Similarity 0.7006 NPC25008
Intermediate Similarity 0.7006 NPC200214
Intermediate Similarity 0.7 NPC15102
Intermediate Similarity 0.7 NPC99939
Intermediate Similarity 0.7 NPC308931
Remote Similarity 0.6995 NPC69843
Remote Similarity 0.6995 NPC63751
Remote Similarity 0.6988 NPC282398
Remote Similarity 0.6973 NPC477611
Remote Similarity 0.6971 NPC471957
Remote Similarity 0.6966 NPC80597
Remote Similarity 0.6966 NPC212376
Remote Similarity 0.6966 NPC70922
Remote Similarity 0.6966 NPC211572
Remote Similarity 0.6966 NPC75540
Remote Similarity 0.6961 NPC54981
Remote Similarity 0.6957 NPC194411
Remote Similarity 0.6952 NPC59269
Remote Similarity 0.6947 NPC467063
Remote Similarity 0.6931 NPC191415
Remote Similarity 0.6931 NPC166492
Remote Similarity 0.6931 NPC473362
Remote Similarity 0.6927 NPC469785
Remote Similarity 0.6923 NPC21174
Remote Similarity 0.6923 NPC271797
Remote Similarity 0.6918 NPC471402
Remote Similarity 0.6918 NPC297486
Remote Similarity 0.6918 NPC240136
Remote Similarity 0.6915 NPC12649
Remote Similarity 0.6909 NPC39092
Remote Similarity 0.6901 NPC169433
Remote Similarity 0.6895 NPC471609
Remote Similarity 0.6895 NPC48938
Remote Similarity 0.6895 NPC102755
Remote Similarity 0.6893 NPC33421
Remote Similarity 0.6889 NPC469762
Remote Similarity 0.6878 NPC24864
Remote Similarity 0.6875 NPC141612
Remote Similarity 0.6875 NPC135601
Remote Similarity 0.6875 NPC91958
Remote Similarity 0.6875 NPC17273
Remote Similarity 0.6872 NPC324149
Remote Similarity 0.6872 NPC34844
Remote Similarity 0.686 NPC104483
Remote Similarity 0.6859 NPC284678
Remote Similarity 0.6857 NPC470440
Remote Similarity 0.6854 NPC470823
Remote Similarity 0.6854 NPC216713
Remote Similarity 0.6848 NPC474561
Remote Similarity 0.6848 NPC49954
Remote Similarity 0.6848 NPC160105
Remote Similarity 0.6845 NPC37423
Remote Similarity 0.6845 NPC275305
Remote Similarity 0.684 NPC130570
Remote Similarity 0.6837 NPC326422
Remote Similarity 0.6833 NPC171393

Drug Structure

External Identifiers

TTD   DNC001286
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9797240
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  322.16
ALogP  -0.5307
MLogP  3
XLogP  3.548
HDA  4
HBD  1
Rotatable Bonds  4
TPSA  42.74
RO5 Violation  0