Drug Information

Drug ID:  NPD3840
Drug Name:  Sepantronium
Molecular Formula:  C20H19N4O3
Canonical SMILES:  COCC[n+]1c(C)n(c2c1C(=O)c1ccccc1C2=O)Cc1cnccn1
Standard InCHI:  InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1
Standard InCHIKey:  OTSOOHRUMBRSHZ-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3840

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 0.7644 NPC116555
Intermediate Similarity 0.7523 NPC267811
Intermediate Similarity 0.7448 NPC70949
Intermediate Similarity 0.7323 NPC73994
Intermediate Similarity 0.7264 NPC476341
Intermediate Similarity 0.7204 NPC317701
Intermediate Similarity 0.7177 NPC81535
Intermediate Similarity 0.7136 NPC83774
Intermediate Similarity 0.7115 NPC128244
Intermediate Similarity 0.7114 NPC191415
Intermediate Similarity 0.7093 NPC267078
Intermediate Similarity 0.7093 NPC935
Intermediate Similarity 0.7065 NPC61011
Intermediate Similarity 0.7061 NPC474357
Intermediate Similarity 0.7035 NPC317054
Intermediate Similarity 0.7019 NPC326422
Remote Similarity 0.6995 NPC102755
Remote Similarity 0.6974 NPC470323
Remote Similarity 0.6963 NPC470679
Remote Similarity 0.6963 NPC217021
Remote Similarity 0.6961 NPC46895
Remote Similarity 0.6957 NPC324091
Remote Similarity 0.6923 NPC147983
Remote Similarity 0.6923 NPC177996
Remote Similarity 0.6901 NPC121327
Remote Similarity 0.6881 NPC237188
Remote Similarity 0.6872 NPC80681
Remote Similarity 0.6866 NPC469529
Remote Similarity 0.684 NPC167710
Remote Similarity 0.6839 NPC251391
Remote Similarity 0.6792 NPC472116
Remote Similarity 0.6792 NPC102592
Remote Similarity 0.6792 NPC79356
Remote Similarity 0.6774 NPC472259
Remote Similarity 0.6768 NPC265100
Remote Similarity 0.6765 NPC12649
Remote Similarity 0.6763 NPC133003
Remote Similarity 0.6762 NPC74619
Remote Similarity 0.6759 NPC143977
Remote Similarity 0.6759 NPC57398
Remote Similarity 0.6749 NPC151635
Remote Similarity 0.6741 NPC238945
Remote Similarity 0.6736 NPC313889
Remote Similarity 0.6736 NPC473878
Remote Similarity 0.673 NPC216550
Remote Similarity 0.6729 NPC474916
Remote Similarity 0.6716 NPC157583
Remote Similarity 0.6715 NPC477003
Remote Similarity 0.6712 NPC153980
Remote Similarity 0.6712 NPC471194
Remote Similarity 0.6712 NPC6865
Remote Similarity 0.6712 NPC471193
Remote Similarity 0.6701 NPC70406
Remote Similarity 0.67 NPC56233
Remote Similarity 0.6698 NPC304203
Remote Similarity 0.6698 NPC237414
Remote Similarity 0.6697 NPC123839
Remote Similarity 0.6696 NPC471192
Remote Similarity 0.6684 NPC123906
Remote Similarity 0.6683 NPC478182
Remote Similarity 0.6682 NPC476460
Remote Similarity 0.6682 NPC266249
Remote Similarity 0.6667 NPC470680
Remote Similarity 0.6667 NPC72956
Remote Similarity 0.6667 NPC100104
Remote Similarity 0.6651 NPC17273
Remote Similarity 0.6651 NPC135601
Remote Similarity 0.6651 NPC141612
Remote Similarity 0.665 NPC252572
Remote Similarity 0.6638 NPC116622
Remote Similarity 0.6637 NPC118940
Remote Similarity 0.6636 NPC54537
Remote Similarity 0.6635 NPC21429
Remote Similarity 0.6635 NPC285923
Remote Similarity 0.6634 NPC284775
Remote Similarity 0.6633 NPC209362
Remote Similarity 0.6632 NPC100726
Remote Similarity 0.6617 NPC114637
Remote Similarity 0.6615 NPC472260
Remote Similarity 0.6591 NPC472064
Remote Similarity 0.6585 NPC63109
Remote Similarity 0.6566 NPC213914
Remote Similarity 0.6565 NPC229893
Remote Similarity 0.6562 NPC473218
Remote Similarity 0.6562 NPC470702
Remote Similarity 0.655 NPC242116
Remote Similarity 0.6546 NPC105811
Remote Similarity 0.6544 NPC123395
Remote Similarity 0.6533 NPC474492
Remote Similarity 0.6533 NPC470703
Remote Similarity 0.6533 NPC293487
Remote Similarity 0.6528 NPC467188
Remote Similarity 0.6518 NPC242923
Remote Similarity 0.6517 NPC478184
Remote Similarity 0.6516 NPC238457
Remote Similarity 0.6509 NPC255909
Remote Similarity 0.6494 NPC476817
Remote Similarity 0.649 NPC40530
Remote Similarity 0.649 NPC477042
Remote Similarity 0.649 NPC88110
Remote Similarity 0.649 NPC314281
Remote Similarity 0.6486 NPC243850
Remote Similarity 0.6479 NPC469489
Remote Similarity 0.6471 NPC327592
Remote Similarity 0.6471 NPC88115
Remote Similarity 0.6468 NPC474767
Remote Similarity 0.6456 NPC158055
Remote Similarity 0.6456 NPC293216
Remote Similarity 0.6455 NPC472069
Remote Similarity 0.6455 NPC472063
Remote Similarity 0.6455 NPC106757
Remote Similarity 0.6455 NPC472062
Remote Similarity 0.6453 NPC478183
Remote Similarity 0.6452 NPC106824
Remote Similarity 0.645 NPC253987
Remote Similarity 0.6447 NPC27041
Remote Similarity 0.6444 NPC54981
Remote Similarity 0.6441 NPC317373
Remote Similarity 0.6435 NPC135950
Remote Similarity 0.6432 NPC171393
Remote Similarity 0.6432 NPC295452
Remote Similarity 0.6432 NPC477979
Remote Similarity 0.6429 NPC159125
Remote Similarity 0.6422 NPC34837
Remote Similarity 0.642 NPC477418
Remote Similarity 0.642 NPC477420
Remote Similarity 0.6419 NPC272458
Remote Similarity 0.6411 NPC24864
Remote Similarity 0.6411 NPC16659
Remote Similarity 0.64 NPC124276
Remote Similarity 0.6398 NPC467063
Remote Similarity 0.6396 NPC132539
Remote Similarity 0.6393 NPC103361
Remote Similarity 0.6393 NPC284338
Remote Similarity 0.639 NPC32534
Remote Similarity 0.6386 NPC478185
Remote Similarity 0.638 NPC328318
Remote Similarity 0.638 NPC328596
Remote Similarity 0.6368 NPC226184
Remote Similarity 0.6368 NPC76544
Remote Similarity 0.6368 NPC472065
Remote Similarity 0.6364 NPC265710
Remote Similarity 0.6364 NPC469975
Remote Similarity 0.6356 NPC472070
Remote Similarity 0.6356 NPC69843
Remote Similarity 0.6355 NPC103119
Remote Similarity 0.6351 NPC143533
Remote Similarity 0.6335 NPC469308
Remote Similarity 0.6332 NPC470732
Remote Similarity 0.6332 NPC470731
Remote Similarity 0.633 NPC292361
Remote Similarity 0.6324 NPC71132
Remote Similarity 0.6324 NPC233380
Remote Similarity 0.6324 NPC115232
Remote Similarity 0.6321 NPC258480
Remote Similarity 0.632 NPC308906
Remote Similarity 0.6318 NPC18308
Remote Similarity 0.6318 NPC477004
Remote Similarity 0.6318 NPC472832
Remote Similarity 0.6316 NPC234987
Remote Similarity 0.6316 NPC221100
Remote Similarity 0.6316 NPC234078
Remote Similarity 0.6316 NPC282247
Remote Similarity 0.6313 NPC198673
Remote Similarity 0.6313 NPC471655
Remote Similarity 0.6311 NPC71238
Remote Similarity 0.6311 NPC91895
Remote Similarity 0.6309 NPC327095
Remote Similarity 0.6309 NPC312942
Remote Similarity 0.6309 NPC216612
Remote Similarity 0.6307 NPC30540
Remote Similarity 0.6305 NPC470203
Remote Similarity 0.6303 NPC470677
Remote Similarity 0.6301 NPC78767
Remote Similarity 0.6301 NPC473814
Remote Similarity 0.63 NPC229055
Remote Similarity 0.6298 NPC469938
Remote Similarity 0.6296 NPC473763
Remote Similarity 0.6296 NPC117244
Remote Similarity 0.6293 NPC323969
Remote Similarity 0.6287 NPC300238
Remote Similarity 0.6284 NPC93390
Remote Similarity 0.6283 NPC167285
Remote Similarity 0.6282 NPC40455
Remote Similarity 0.628 NPC262338
Remote Similarity 0.6274 NPC470205
Remote Similarity 0.6273 NPC168911
Remote Similarity 0.6272 NPC318299
Remote Similarity 0.6271 NPC323244
Remote Similarity 0.6269 NPC74357
Remote Similarity 0.6263 NPC102664
Remote Similarity 0.6263 NPC282531
Remote Similarity 0.6262 NPC476527
Remote Similarity 0.6262 NPC118084
Remote Similarity 0.6261 NPC62995
Remote Similarity 0.6261 NPC322064
Remote Similarity 0.6256 NPC182940
Remote Similarity 0.6256 NPC470204
Remote Similarity 0.6255 NPC19170
Remote Similarity 0.6255 NPC77101

Drug Structure

External Identifiers

TTD   DNCL003492; DNCL002714
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11178236
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  363.15
ALogP  -1.924
MLogP  2.89
XLogP  2.099
HDA  6
HBD  0
Rotatable Bonds  7
TPSA  77.96
RO5 Violation  0