Drug Information

Drug ID:  NPD3401
Drug Name:  
Molecular Formula:  C19H20N2S
Canonical SMILES:  CN(CCSc1nc2ccccc2cc1c1ccccc1)C
Standard InCHI:  InChI=1S/C19H20N2S/c1-21(2)12-13-22-19-17(15-8-4-3-5-9-15)14-16-10-6-7-11-18(16)20-19/h3-11,14H,12-13H2,1-2H3
Standard InCHIKey:  HYOLQGVNMQNERE-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3401

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 0.8406 NPC476140
Intermediate Similarity 0.8333 NPC251722
Intermediate Similarity 0.8333 NPC314102
Intermediate Similarity 0.8222 NPC162689
Intermediate Similarity 0.8222 NPC54102
Intermediate Similarity 0.8212 NPC148592
Intermediate Similarity 0.8148 NPC81561
Intermediate Similarity 0.8129 NPC122718
Intermediate Similarity 0.8074 NPC148140
Intermediate Similarity 0.7871 NPC161108
Intermediate Similarity 0.7852 NPC104483
Intermediate Similarity 0.7842 NPC215519
Intermediate Similarity 0.7823 NPC198988
Intermediate Similarity 0.7815 NPC20144
Intermediate Similarity 0.78 NPC2949
Intermediate Similarity 0.78 NPC59084
Intermediate Similarity 0.7748 NPC63157
Intermediate Similarity 0.7748 NPC473868
Intermediate Similarity 0.7733 NPC88097
Intermediate Similarity 0.7692 NPC470823
Intermediate Similarity 0.7676 NPC46358
Intermediate Similarity 0.7667 NPC169433
Intermediate Similarity 0.7651 NPC325252
Intermediate Similarity 0.7628 NPC33421
Intermediate Similarity 0.7628 NPC40070
Intermediate Similarity 0.7619 NPC475450
Intermediate Similarity 0.7613 NPC21605
Intermediate Similarity 0.76 NPC150259
Intermediate Similarity 0.758 NPC216713
Intermediate Similarity 0.7561 NPC91895
Intermediate Similarity 0.7551 NPC22079
Intermediate Similarity 0.7517 NPC250361
Intermediate Similarity 0.7484 NPC285731
Intermediate Similarity 0.7484 NPC476219
Intermediate Similarity 0.7483 NPC473587
Intermediate Similarity 0.7468 NPC320863
Intermediate Similarity 0.7456 NPC164228
Intermediate Similarity 0.7453 NPC474791
Intermediate Similarity 0.7453 NPC221786
Intermediate Similarity 0.7453 NPC474880
Intermediate Similarity 0.7453 NPC475990
Intermediate Similarity 0.7451 NPC115611
Intermediate Similarity 0.745 NPC473930
Intermediate Similarity 0.7432 NPC475428
Intermediate Similarity 0.7421 NPC200214
Intermediate Similarity 0.7415 NPC473762
Intermediate Similarity 0.7407 NPC229173
Intermediate Similarity 0.7403 NPC88121
Intermediate Similarity 0.7389 NPC470111
Intermediate Similarity 0.7389 NPC471957
Intermediate Similarity 0.7386 NPC73767
Intermediate Similarity 0.7383 NPC179365
Intermediate Similarity 0.7375 NPC476297
Intermediate Similarity 0.7372 NPC470440
Intermediate Similarity 0.7358 NPC470233
Intermediate Similarity 0.7346 NPC56765
Intermediate Similarity 0.7346 NPC6436
Intermediate Similarity 0.7338 NPC469780
Intermediate Similarity 0.7338 NPC469768
Intermediate Similarity 0.7338 NPC469779
Intermediate Similarity 0.7338 NPC469783
Intermediate Similarity 0.7338 NPC469761
Intermediate Similarity 0.7338 NPC469767
Intermediate Similarity 0.7338 NPC469784
Intermediate Similarity 0.7324 NPC91958
Intermediate Similarity 0.7312 NPC325903
Intermediate Similarity 0.7305 NPC476566
Intermediate Similarity 0.7303 NPC218268
Intermediate Similarity 0.7296 NPC53947
Intermediate Similarity 0.729 NPC469766
Intermediate Similarity 0.7278 NPC201380
Intermediate Similarity 0.7278 NPC179787
Intermediate Similarity 0.7273 NPC316811
Intermediate Similarity 0.7273 NPC32002
Intermediate Similarity 0.7273 NPC315348
Intermediate Similarity 0.7273 NPC110126
Intermediate Similarity 0.7273 NPC2165
Intermediate Similarity 0.7273 NPC195507
Intermediate Similarity 0.7261 NPC204141
Intermediate Similarity 0.7261 NPC469525
Intermediate Similarity 0.7255 NPC84911
Intermediate Similarity 0.7241 NPC41174
Intermediate Similarity 0.7233 NPC321911
Intermediate Similarity 0.7226 NPC284635
Intermediate Similarity 0.7222 NPC51054
Intermediate Similarity 0.7215 NPC288838
Intermediate Similarity 0.7215 NPC478186
Intermediate Similarity 0.7215 NPC63545
Intermediate Similarity 0.7212 NPC478182
Intermediate Similarity 0.7195 NPC44773
Intermediate Similarity 0.7195 NPC255229
Intermediate Similarity 0.7195 NPC215584
Intermediate Similarity 0.7195 NPC81229
Intermediate Similarity 0.719 NPC29886
Intermediate Similarity 0.719 NPC96102
Intermediate Similarity 0.719 NPC261195
Intermediate Similarity 0.717 NPC469811
Intermediate Similarity 0.7161 NPC312092
Intermediate Similarity 0.7152 NPC86288
Intermediate Similarity 0.7152 NPC194881
Intermediate Similarity 0.7143 NPC105127
Intermediate Similarity 0.7143 NPC474897
Intermediate Similarity 0.7135 NPC248454
Intermediate Similarity 0.7134 NPC206819
Intermediate Similarity 0.7134 NPC318065
Intermediate Similarity 0.7133 NPC297486
Intermediate Similarity 0.7133 NPC471402
Intermediate Similarity 0.7133 NPC240136
Intermediate Similarity 0.7115 NPC238499
Intermediate Similarity 0.7108 NPC21174
Intermediate Similarity 0.7108 NPC271797
Intermediate Similarity 0.7095 NPC273714
Intermediate Similarity 0.7086 NPC69914
Intermediate Similarity 0.7086 NPC282398
Intermediate Similarity 0.7083 NPC143603
Intermediate Similarity 0.7073 NPC216643
Intermediate Similarity 0.7073 NPC129721
Intermediate Similarity 0.7073 NPC286427
Intermediate Similarity 0.7063 NPC477134
Intermediate Similarity 0.7063 NPC192209
Intermediate Similarity 0.7062 NPC255909
Intermediate Similarity 0.7044 NPC314372
Intermediate Similarity 0.7042 NPC143156
Intermediate Similarity 0.7032 NPC125746
Intermediate Similarity 0.703 NPC293487
Intermediate Similarity 0.703 NPC477591
Intermediate Similarity 0.703 NPC41257
Intermediate Similarity 0.7027 NPC476322
Intermediate Similarity 0.7025 NPC190296
Intermediate Similarity 0.7021 NPC187036
Intermediate Similarity 0.702 NPC476131
Intermediate Similarity 0.7019 NPC2272
Intermediate Similarity 0.7019 NPC37548
Intermediate Similarity 0.7012 NPC476464
Intermediate Similarity 0.7006 NPC90723
Intermediate Similarity 0.7006 NPC317105
Intermediate Similarity 0.7006 NPC279081
Remote Similarity 0.6994 NPC281094
Remote Similarity 0.6981 NPC242556
Remote Similarity 0.6977 NPC280852
Remote Similarity 0.6975 NPC105818
Remote Similarity 0.6975 NPC24678
Remote Similarity 0.6971 NPC163055
Remote Similarity 0.697 NPC236711
Remote Similarity 0.6968 NPC66699
Remote Similarity 0.6966 NPC103119
Remote Similarity 0.6959 NPC290094
Remote Similarity 0.6946 NPC470203
Remote Similarity 0.6944 NPC313449
Remote Similarity 0.6939 NPC48564
Remote Similarity 0.6939 NPC265605
Remote Similarity 0.6939 NPC182570
Remote Similarity 0.6928 NPC135141
Remote Similarity 0.6928 NPC256893
Remote Similarity 0.6928 NPC92796
Remote Similarity 0.6928 NPC82295
Remote Similarity 0.6923 NPC478183
Remote Similarity 0.6919 NPC329688
Remote Similarity 0.6919 NPC189812
Remote Similarity 0.6915 NPC175916
Remote Similarity 0.6914 NPC187951
Remote Similarity 0.6906 NPC302790
Remote Similarity 0.6905 NPC478184
Remote Similarity 0.6901 NPC296163
Remote Similarity 0.6899 NPC230002
Remote Similarity 0.6894 NPC143872
Remote Similarity 0.6892 NPC329825
Remote Similarity 0.689 NPC73952
Remote Similarity 0.689 NPC469763
Remote Similarity 0.689 NPC259644
Remote Similarity 0.689 NPC469760
Remote Similarity 0.689 NPC469786
Remote Similarity 0.689 NPC138842
Remote Similarity 0.689 NPC200743
Remote Similarity 0.689 NPC25008
Remote Similarity 0.689 NPC469765
Remote Similarity 0.6886 NPC470204
Remote Similarity 0.6886 NPC122141
Remote Similarity 0.6882 NPC317430
Remote Similarity 0.6867 NPC316910
Remote Similarity 0.686 NPC161861
Remote Similarity 0.686 NPC472123
Remote Similarity 0.6859 NPC124636
Remote Similarity 0.6857 NPC168486
Remote Similarity 0.6857 NPC222592
Remote Similarity 0.6855 NPC277157
Remote Similarity 0.6848 NPC80597
Remote Similarity 0.6848 NPC38736
Remote Similarity 0.6848 NPC212376
Remote Similarity 0.6848 NPC70922
Remote Similarity 0.6848 NPC75540
Remote Similarity 0.6848 NPC211572
Remote Similarity 0.6848 NPC470507
Remote Similarity 0.6845 NPC225018
Remote Similarity 0.6845 NPC478185
Remote Similarity 0.6842 NPC287895
Remote Similarity 0.6842 NPC194411
Remote Similarity 0.6832 NPC159856
Remote Similarity 0.6824 NPC56233
Remote Similarity 0.6823 NPC193370

Drug Structure

External Identifiers

TTD   DIB006492
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   122265
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  308.13
ALogP  0.8316
MLogP  3.22
XLogP  6.587
HDA  2
HBD  0
Rotatable Bonds  7
TPSA  41.43
RO5 Violation  1