Drug Information

Drug ID:  NPD6218
Drug Name:  EXP-6803
Molecular Formula:  C25H26ClN3O5
Canonical SMILES:  CCCCc1nc(c(n1Cc1ccc(cc1)NC(=O)c1ccccc1C(=O)[O-])CC(=O)OC)Cl
Standard InCHI:  InChI=1S/C25H26ClN3O5/c1-3-4-9-21-28-23(26)20(14-22(30)34-2)29(21)15-16-10-12-17(13-11-16)27-24(31)18-7-5-6-8-19(18)25(32)33/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,27,31)(H,32,33)/p-1
Standard InCHIKey:  VPGBXMVPAQLPJI-UHFFFAOYSA-M
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6218

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 0.7689 NPC243850
Intermediate Similarity 0.7013 NPC187145
Remote Similarity 0.6953 NPC116622
Remote Similarity 0.6947 NPC147983
Remote Similarity 0.6947 NPC177996
Remote Similarity 0.6818 NPC471944
Remote Similarity 0.6798 NPC62995
Remote Similarity 0.6792 NPC476341
Remote Similarity 0.6758 NPC474916
Remote Similarity 0.6754 NPC477979
Remote Similarity 0.6751 NPC328924
Remote Similarity 0.6742 NPC54537
Remote Similarity 0.6713 NPC138370
Remote Similarity 0.6711 NPC282247
Remote Similarity 0.6698 NPC243058
Remote Similarity 0.6696 NPC471197
Remote Similarity 0.6682 NPC90415
Remote Similarity 0.6667 NPC471198
Remote Similarity 0.6653 NPC323244
Remote Similarity 0.6637 NPC266249
Remote Similarity 0.6623 NPC242923
Remote Similarity 0.6605 NPC135601
Remote Similarity 0.6605 NPC17273
Remote Similarity 0.6605 NPC160381
Remote Similarity 0.6605 NPC141612
Remote Similarity 0.6597 NPC472844
Remote Similarity 0.6589 NPC203635
Remote Similarity 0.6589 NPC21429
Remote Similarity 0.6582 NPC257851
Remote Similarity 0.6582 NPC157931
Remote Similarity 0.6579 NPC123839
Remote Similarity 0.6564 NPC71238
Remote Similarity 0.6564 NPC285192
Remote Similarity 0.6558 NPC282103
Remote Similarity 0.6557 NPC256268
Remote Similarity 0.6555 NPC471762
Remote Similarity 0.6552 NPC267811
Remote Similarity 0.6549 NPC225400
Remote Similarity 0.6542 NPC470205
Remote Similarity 0.6526 NPC88110
Remote Similarity 0.652 NPC470786
Remote Similarity 0.652 NPC471155
Remote Similarity 0.652 NPC472538
Remote Similarity 0.6516 NPC79356
Remote Similarity 0.6516 NPC102592
Remote Similarity 0.6509 NPC219848
Remote Similarity 0.6498 NPC278434
Remote Similarity 0.6491 NPC270241
Remote Similarity 0.6485 NPC66777
Remote Similarity 0.6482 NPC63109
Remote Similarity 0.6478 NPC54981
Remote Similarity 0.6471 NPC280638
Remote Similarity 0.6468 NPC272174
Remote Similarity 0.6457 NPC74619
Remote Similarity 0.645 NPC6865
Remote Similarity 0.645 NPC153980
Remote Similarity 0.645 NPC118940
Remote Similarity 0.6449 NPC471614
Remote Similarity 0.6446 NPC323198
Remote Similarity 0.6445 NPC1203
Remote Similarity 0.6441 NPC474896
Remote Similarity 0.6441 NPC245916
Remote Similarity 0.6432 NPC315062
Remote Similarity 0.6432 NPC314648
Remote Similarity 0.6432 NPC132539
Remote Similarity 0.6426 NPC308906
Remote Similarity 0.6426 NPC107836
Remote Similarity 0.6422 NPC473815
Remote Similarity 0.6422 NPC31700
Remote Similarity 0.642 NPC316411
Remote Similarity 0.6419 NPC116555
Remote Similarity 0.6417 NPC472843
Remote Similarity 0.6416 NPC57398
Remote Similarity 0.6414 NPC220851
Remote Similarity 0.6414 NPC31097
Remote Similarity 0.6413 NPC141454
Remote Similarity 0.641 NPC312645
Remote Similarity 0.641 NPC244425
Remote Similarity 0.641 NPC238945
Remote Similarity 0.641 NPC15384
Remote Similarity 0.6407 NPC72956
Remote Similarity 0.6404 NPC313796
Remote Similarity 0.6404 NPC315638
Remote Similarity 0.6404 NPC471191
Remote Similarity 0.6404 NPC313345
Remote Similarity 0.6404 NPC314855
Remote Similarity 0.6398 NPC323969
Remote Similarity 0.6388 NPC165599
Remote Similarity 0.6376 NPC314297
Remote Similarity 0.6376 NPC315545
Remote Similarity 0.6376 NPC244741
Remote Similarity 0.6368 NPC472539
Remote Similarity 0.6368 NPC470787
Remote Similarity 0.6368 NPC471192
Remote Similarity 0.6368 NPC472293
Remote Similarity 0.6368 NPC322064
Remote Similarity 0.6368 NPC472540
Remote Similarity 0.6364 NPC329858
Remote Similarity 0.6364 NPC267853
Remote Similarity 0.6364 NPC324091
Remote Similarity 0.6359 NPC285923
Remote Similarity 0.6356 NPC48317
Remote Similarity 0.6356 NPC81535
Remote Similarity 0.6352 NPC89508
Remote Similarity 0.6349 NPC156003
Remote Similarity 0.6339 NPC472541
Remote Similarity 0.6339 NPC472542
Remote Similarity 0.6337 NPC114209
Remote Similarity 0.6337 NPC244897
Remote Similarity 0.6332 NPC82053
Remote Similarity 0.6331 NPC295452
Remote Similarity 0.6331 NPC171393
Remote Similarity 0.633 NPC133003
Remote Similarity 0.6316 NPC189116
Remote Similarity 0.6316 NPC295548
Remote Similarity 0.6314 NPC248601
Remote Similarity 0.6309 NPC471193
Remote Similarity 0.6309 NPC471194
Remote Similarity 0.6308 NPC84347
Remote Similarity 0.6307 NPC192712
Remote Similarity 0.6306 NPC55493
Remote Similarity 0.6306 NPC472292
Remote Similarity 0.6296 NPC475685
Remote Similarity 0.6296 NPC472842
Remote Similarity 0.6293 NPC314834
Remote Similarity 0.6291 NPC177261
Remote Similarity 0.6286 NPC471130
Remote Similarity 0.6284 NPC46895
Remote Similarity 0.6284 NPC472119
Remote Similarity 0.6283 NPC472296
Remote Similarity 0.6283 NPC472297
Remote Similarity 0.6278 NPC269886
Remote Similarity 0.6278 NPC247735
Remote Similarity 0.6278 NPC81802
Remote Similarity 0.6278 NPC472295
Remote Similarity 0.6278 NPC472210
Remote Similarity 0.6268 NPC88970
Remote Similarity 0.6262 NPC317054
Remote Similarity 0.6261 NPC277350
Remote Similarity 0.6255 NPC69843
Remote Similarity 0.625 NPC229893
Remote Similarity 0.625 NPC300238
Remote Similarity 0.625 NPC135950
Remote Similarity 0.625 NPC472207
Remote Similarity 0.6244 NPC196251
Remote Similarity 0.6244 NPC63199
Remote Similarity 0.6244 NPC111602
Remote Similarity 0.6244 NPC102338
Remote Similarity 0.6239 NPC67288
Remote Similarity 0.6239 NPC102008
Remote Similarity 0.6233 NPC475607
Remote Similarity 0.623 NPC119006
Remote Similarity 0.6229 NPC36405
Remote Similarity 0.6222 NPC472116
Remote Similarity 0.6217 NPC473376
Remote Similarity 0.6216 NPC314333
Remote Similarity 0.6216 NPC83111
Remote Similarity 0.6211 NPC303374
Remote Similarity 0.6211 NPC103361
Remote Similarity 0.6205 NPC198673
Remote Similarity 0.6204 NPC935
Remote Similarity 0.6204 NPC267078
Remote Similarity 0.6204 NPC474081
Remote Similarity 0.6201 NPC162730
Remote Similarity 0.6198 NPC24370
Remote Similarity 0.6198 NPC319232
Remote Similarity 0.6192 NPC472099
Remote Similarity 0.619 NPC300156
Remote Similarity 0.6186 NPC475594
Remote Similarity 0.6179 NPC474357
Remote Similarity 0.6179 NPC284888
Remote Similarity 0.6178 NPC19692
Remote Similarity 0.6178 NPC198401
Remote Similarity 0.6178 NPC220151
Remote Similarity 0.6175 NPC474041
Remote Similarity 0.6173 NPC476491
Remote Similarity 0.6167 NPC168911
Remote Similarity 0.6165 NPC77101
Remote Similarity 0.6164 NPC4687
Remote Similarity 0.6161 NPC476118
Remote Similarity 0.616 NPC152768
Remote Similarity 0.616 NPC148183
Remote Similarity 0.6157 NPC151635
Remote Similarity 0.6154 NPC62749
Remote Similarity 0.6147 NPC73994
Remote Similarity 0.6147 NPC61011
Remote Similarity 0.6144 NPC234078
Remote Similarity 0.6144 NPC54744
Remote Similarity 0.6144 NPC221100
Remote Similarity 0.6141 NPC478141
Remote Similarity 0.614 NPC477633
Remote Similarity 0.614 NPC191310
Remote Similarity 0.614 NPC293917
Remote Similarity 0.6138 NPC132329
Remote Similarity 0.6138 NPC89987
Remote Similarity 0.6137 NPC39679
Remote Similarity 0.6136 NPC471742
Remote Similarity 0.6134 NPC27041
Remote Similarity 0.613 NPC474116
Remote Similarity 0.6129 NPC14849

Drug Structure

External Identifiers

TTD   DIB004490
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  482.15
ALogP  -1.7606
MLogP  3.22
XLogP  5.386
HDA  8
HBD  1
Rotatable Bonds  16
TPSA  113.35
RO5 Violation  2