Drug Information

Drug ID:  NPD1648
Drug Name:  Tolonium
Molecular Formula:  C15H16N3S
Canonical SMILES:  CN(c1ccc2c(c1)[s+]c1c(n2)cc(c(c1)N)C)C
Standard InCHI:  InChI=1S/C15H16N3S/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3/q+1
Standard InCHIKey:  RQNADZJRELIICT-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1648

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 0.898 NPC320863
Intermediate Similarity 0.8165 NPC161108
Intermediate Similarity 0.7425 NPC474791
Intermediate Similarity 0.7368 NPC476140
Intermediate Similarity 0.7303 NPC273714
Intermediate Similarity 0.7297 NPC162689
Intermediate Similarity 0.7297 NPC54102
Intermediate Similarity 0.724 NPC147810
Intermediate Similarity 0.723 NPC81561
Intermediate Similarity 0.7225 NPC66699
Intermediate Similarity 0.7194 NPC173344
Intermediate Similarity 0.7173 NPC175916
Intermediate Similarity 0.7162 NPC148140
Intermediate Similarity 0.7157 NPC149014
Intermediate Similarity 0.7135 NPC164228
Intermediate Similarity 0.7125 NPC314102
Intermediate Similarity 0.7125 NPC251722
Intermediate Similarity 0.7124 NPC122718
Intermediate Similarity 0.7113 NPC124636
Intermediate Similarity 0.7107 NPC198988
Intermediate Similarity 0.7085 NPC77022
Intermediate Similarity 0.7077 NPC193370
Intermediate Similarity 0.7066 NPC33421
Intermediate Similarity 0.7066 NPC148592
Intermediate Similarity 0.705 NPC216221
Intermediate Similarity 0.7037 NPC88097
Remote Similarity 0.6994 NPC2949
Remote Similarity 0.6994 NPC59084
Remote Similarity 0.6974 NPC215519
Remote Similarity 0.6957 NPC325252
Remote Similarity 0.6951 NPC63157
Remote Similarity 0.6951 NPC473868
Remote Similarity 0.6951 NPC88121
Remote Similarity 0.6943 NPC287895
Remote Similarity 0.6943 NPC473417
Remote Similarity 0.6923 NPC250361
Remote Similarity 0.6918 NPC475450
Remote Similarity 0.6899 NPC473587
Remote Similarity 0.6883 NPC41174
Remote Similarity 0.6871 NPC169433
Remote Similarity 0.6859 NPC69277
Remote Similarity 0.6855 NPC475428
Remote Similarity 0.6855 NPC22079
Remote Similarity 0.6845 NPC21605
Remote Similarity 0.6839 NPC46358
Remote Similarity 0.6835 NPC473762
Remote Similarity 0.6821 NPC56765
Remote Similarity 0.6815 NPC151779
Remote Similarity 0.6813 NPC179365
Remote Similarity 0.6788 NPC115611
Remote Similarity 0.6788 NPC284635
Remote Similarity 0.677 NPC473930
Remote Similarity 0.675 NPC282398
Remote Similarity 0.6744 NPC476219
Remote Similarity 0.6727 NPC312092
Remote Similarity 0.6727 NPC104483
Remote Similarity 0.6727 NPC73767
Remote Similarity 0.6726 NPC470440
Remote Similarity 0.6725 NPC470823
Remote Similarity 0.6724 NPC474880
Remote Similarity 0.6724 NPC475990
Remote Similarity 0.6724 NPC221786
Remote Similarity 0.6707 NPC20144
Remote Similarity 0.6686 NPC229173
Remote Similarity 0.6686 NPC215584
Remote Similarity 0.6686 NPC44773
Remote Similarity 0.6647 NPC201380
Remote Similarity 0.6647 NPC179787
Remote Similarity 0.6647 NPC476297
Remote Similarity 0.6647 NPC477134
Remote Similarity 0.6646 NPC218268
Remote Similarity 0.6629 NPC318065
Remote Similarity 0.6629 NPC206819
Remote Similarity 0.6628 NPC470233
Remote Similarity 0.6628 NPC216713
Remote Similarity 0.6627 NPC110126
Remote Similarity 0.6627 NPC204141
Remote Similarity 0.6608 NPC321911
Remote Similarity 0.6608 NPC288445
Remote Similarity 0.6606 NPC125746
Remote Similarity 0.6606 NPC84911
Remote Similarity 0.659 NPC200214
Remote Similarity 0.659 NPC325903
Remote Similarity 0.6588 NPC63545
Remote Similarity 0.6587 NPC469780
Remote Similarity 0.6587 NPC469767
Remote Similarity 0.6587 NPC469761
Remote Similarity 0.6587 NPC469768
Remote Similarity 0.6587 NPC469783
Remote Similarity 0.6587 NPC469779
Remote Similarity 0.6587 NPC469784
Remote Similarity 0.6579 NPC143156
Remote Similarity 0.6571 NPC286427
Remote Similarity 0.657 NPC40070
Remote Similarity 0.657 NPC53947
Remote Similarity 0.6556 NPC91895
Remote Similarity 0.6554 NPC302790
Remote Similarity 0.655 NPC471957
Remote Similarity 0.655 NPC469811
Remote Similarity 0.6548 NPC469766
Remote Similarity 0.6545 NPC261195
Remote Similarity 0.6545 NPC96102
Remote Similarity 0.6545 NPC29886
Remote Similarity 0.6534 NPC6436
Remote Similarity 0.6534 NPC41257
Remote Similarity 0.6517 NPC90723
Remote Similarity 0.6514 NPC476464
Remote Similarity 0.6507 NPC328877
Remote Similarity 0.6506 NPC150259
Remote Similarity 0.6506 NPC105127
Remote Similarity 0.6503 NPC82295
Remote Similarity 0.6491 NPC288838
Remote Similarity 0.6488 NPC238499
Remote Similarity 0.6464 NPC474897
Remote Similarity 0.6453 NPC470111
Remote Similarity 0.6433 NPC314372
Remote Similarity 0.6425 NPC271797
Remote Similarity 0.6425 NPC21174
Remote Similarity 0.642 NPC51054
Remote Similarity 0.6412 NPC190296
Remote Similarity 0.6395 NPC478186
Remote Similarity 0.6391 NPC279081
Remote Similarity 0.6387 NPC313449
Remote Similarity 0.6384 NPC216643
Remote Similarity 0.6384 NPC469897
Remote Similarity 0.6384 NPC236711
Remote Similarity 0.6374 NPC242556
Remote Similarity 0.6374 NPC194411
Remote Similarity 0.6359 NPC272483
Remote Similarity 0.6345 NPC213774
Remote Similarity 0.634 NPC296163
Remote Similarity 0.6337 NPC285731
Remote Similarity 0.6335 NPC166424
Remote Similarity 0.6335 NPC245244
Remote Similarity 0.6335 NPC103119
Remote Similarity 0.6335 NPC146373
Remote Similarity 0.6333 NPC317105
Remote Similarity 0.6331 NPC315348
Remote Similarity 0.6331 NPC32002
Remote Similarity 0.6331 NPC316811
Remote Similarity 0.6324 NPC280852
Remote Similarity 0.6322 NPC37548
Remote Similarity 0.6322 NPC2272
Remote Similarity 0.6313 NPC470204
Remote Similarity 0.6313 NPC469308
Remote Similarity 0.6313 NPC122141
Remote Similarity 0.6306 NPC91958
Remote Similarity 0.6301 NPC143872
Remote Similarity 0.6298 NPC195507
Remote Similarity 0.6298 NPC2165
Remote Similarity 0.6294 NPC230002
Remote Similarity 0.6292 NPC316910
Remote Similarity 0.629 NPC248454
Remote Similarity 0.6289 NPC265605
Remote Similarity 0.6289 NPC182570
Remote Similarity 0.6289 NPC48564
Remote Similarity 0.6286 NPC24678
Remote Similarity 0.6286 NPC105818
Remote Similarity 0.6284 NPC474168
Remote Similarity 0.6282 NPC192209
Remote Similarity 0.6282 NPC476566
Remote Similarity 0.628 NPC476131
Remote Similarity 0.6278 NPC470203
Remote Similarity 0.6273 NPC476322
Remote Similarity 0.6273 NPC27740
Remote Similarity 0.627 NPC189812
Remote Similarity 0.627 NPC275305
Remote Similarity 0.627 NPC37423
Remote Similarity 0.627 NPC329688
Remote Similarity 0.6257 NPC135141
Remote Similarity 0.6257 NPC277157
Remote Similarity 0.6257 NPC92796
Remote Similarity 0.625 NPC201634
Remote Similarity 0.625 NPC82331
Remote Similarity 0.6243 NPC478184
Remote Similarity 0.6243 NPC19679
Remote Similarity 0.6243 NPC469525
Remote Similarity 0.6243 NPC162799
Remote Similarity 0.6243 NPC86288
Remote Similarity 0.6243 NPC478182
Remote Similarity 0.6243 NPC159856
Remote Similarity 0.6242 NPC297486
Remote Similarity 0.6242 NPC240136
Remote Similarity 0.6242 NPC471402
Remote Similarity 0.6242 NPC69914
Remote Similarity 0.6236 NPC184476
Remote Similarity 0.623 NPC317430
Remote Similarity 0.6229 NPC124005
Remote Similarity 0.6222 NPC255229
Remote Similarity 0.6222 NPC81229
Remote Similarity 0.622 NPC89490
Remote Similarity 0.6216 NPC472123
Remote Similarity 0.6216 NPC161861
Remote Similarity 0.6215 NPC469786
Remote Similarity 0.6215 NPC259644
Remote Similarity 0.6215 NPC469760
Remote Similarity 0.6215 NPC469763
Remote Similarity 0.6215 NPC469765
Remote Similarity 0.6215 NPC73952
Remote Similarity 0.6215 NPC25008

Drug Structure

External Identifiers

TTD   DIB001710
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  270.11
ALogP  0.1099
MLogP  2.67
XLogP  2.704
HDA  3
HBD  1
Rotatable Bonds  5
TPSA  42.15
RO5 Violation  0