Drug Information

Drug ID:  NPD3811
Drug Name:  NNC-14-0185
Molecular Formula:  C20H18FN5O2
Canonical SMILES:  Fc1cccc2c1c(nc1n2cnc1c1onc(c1)C1CC1)N1CCOCC1
Standard InCHI:  InChI=1S/C20H18FN5O2/c21-13-2-1-3-15-17(13)19(25-6-8-27-9-7-25)23-20-18(22-11-26(15)20)16-10-14(24-28-16)12-4-5-12/h1-3,10-12H,4-9H2
Standard InCHIKey:  LTGJBZSFPNAUIP-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3811

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 0.7287 NPC63109
Intermediate Similarity 0.7218 NPC141053
Intermediate Similarity 0.7192 NPC74619
Intermediate Similarity 0.7089 NPC116555
Intermediate Similarity 0.7066 NPC267811
Remote Similarity 0.6985 NPC53534
Remote Similarity 0.6962 NPC472259
Remote Similarity 0.6937 NPC77101
Remote Similarity 0.6891 NPC152620
Remote Similarity 0.6831 NPC471603
Remote Similarity 0.6822 NPC295452
Remote Similarity 0.6822 NPC171393
Remote Similarity 0.6802 NPC250178
Remote Similarity 0.68 NPC471615
Remote Similarity 0.677 NPC101350
Remote Similarity 0.676 NPC130570
Remote Similarity 0.6732 NPC470323
Remote Similarity 0.6732 NPC235685
Remote Similarity 0.6706 NPC935
Remote Similarity 0.6706 NPC267078
Remote Similarity 0.6705 NPC30540
Remote Similarity 0.6704 NPC258048
Remote Similarity 0.668 NPC474357
Remote Similarity 0.6667 NPC160666
Remote Similarity 0.6667 NPC267928
Remote Similarity 0.6667 NPC287208
Remote Similarity 0.6667 NPC26543
Remote Similarity 0.6654 NPC182222
Remote Similarity 0.6654 NPC314954
Remote Similarity 0.6653 NPC27041
Remote Similarity 0.664 NPC103687
Remote Similarity 0.664 NPC132631
Remote Similarity 0.6613 NPC62995
Remote Similarity 0.6612 NPC123839
Remote Similarity 0.6602 NPC260434
Remote Similarity 0.66 NPC48317
Remote Similarity 0.6581 NPC472289
Remote Similarity 0.6576 NPC207686
Remote Similarity 0.6573 NPC50511
Remote Similarity 0.6569 NPC474916
Remote Similarity 0.6561 NPC122436
Remote Similarity 0.6556 NPC150447
Remote Similarity 0.655 NPC329631
Remote Similarity 0.6542 NPC81535
Remote Similarity 0.6541 NPC472066
Remote Similarity 0.6541 NPC472031
Remote Similarity 0.6541 NPC472067
Remote Similarity 0.6531 NPC266249
Remote Similarity 0.6527 NPC148889
Remote Similarity 0.6522 NPC216612
Remote Similarity 0.6512 NPC102593
Remote Similarity 0.6512 NPC196718
Remote Similarity 0.6508 NPC323969
Remote Similarity 0.6506 NPC237740
Remote Similarity 0.6504 NPC91868
Remote Similarity 0.6504 NPC63971
Remote Similarity 0.6498 NPC116622
Remote Similarity 0.6496 NPC229893
Remote Similarity 0.6485 NPC472116
Remote Similarity 0.6484 NPC107160
Remote Similarity 0.648 NPC322064
Remote Similarity 0.6473 NPC21461
Remote Similarity 0.6471 NPC326422
Remote Similarity 0.6463 NPC317054
Remote Similarity 0.6448 NPC469554
Remote Similarity 0.6448 NPC101543
Remote Similarity 0.6434 NPC317701
Remote Similarity 0.6429 NPC178858
Remote Similarity 0.6423 NPC243850
Remote Similarity 0.642 NPC257851
Remote Similarity 0.6418 NPC165964
Remote Similarity 0.6414 NPC274982
Remote Similarity 0.6411 NPC85273
Remote Similarity 0.6404 NPC161801
Remote Similarity 0.6402 NPC198673
Remote Similarity 0.6395 NPC144114
Remote Similarity 0.6394 NPC56271
Remote Similarity 0.6379 NPC121327
Remote Similarity 0.6377 NPC39092
Remote Similarity 0.6377 NPC473312
Remote Similarity 0.6364 NPC168911
Remote Similarity 0.636 NPC264176
Remote Similarity 0.635 NPC285343
Remote Similarity 0.6349 NPC128244
Remote Similarity 0.6343 NPC472068
Remote Similarity 0.6341 NPC327592
Remote Similarity 0.6332 NPC471762
Remote Similarity 0.6332 NPC66777
Remote Similarity 0.633 NPC472434
Remote Similarity 0.6328 NPC220851
Remote Similarity 0.6327 NPC143977
Remote Similarity 0.6327 NPC57398
Remote Similarity 0.6325 NPC477891
Remote Similarity 0.6322 NPC279189
Remote Similarity 0.6322 NPC200553
Remote Similarity 0.6316 NPC317373
Remote Similarity 0.6314 NPC476341
Remote Similarity 0.6311 NPC19872
Remote Similarity 0.631 NPC477979
Remote Similarity 0.6308 NPC115595
Remote Similarity 0.6298 NPC220852
Remote Similarity 0.6296 NPC239954
Remote Similarity 0.6296 NPC212213
Remote Similarity 0.6295 NPC472098
Remote Similarity 0.6295 NPC118940
Remote Similarity 0.6293 NPC186351
Remote Similarity 0.6277 NPC208060
Remote Similarity 0.627 NPC282247
Remote Similarity 0.6269 NPC315822
Remote Similarity 0.6264 NPC41679
Remote Similarity 0.6261 NPC164664
Remote Similarity 0.626 NPC328318
Remote Similarity 0.626 NPC328596
Remote Similarity 0.6255 NPC472436
Remote Similarity 0.6255 NPC146418
Remote Similarity 0.6255 NPC242923
Remote Similarity 0.6255 NPC2497
Remote Similarity 0.6255 NPC191415
Remote Similarity 0.625 NPC477633
Remote Similarity 0.625 NPC238457
Remote Similarity 0.625 NPC162002
Remote Similarity 0.625 NPC477549
Remote Similarity 0.6245 NPC69843
Remote Similarity 0.6242 NPC179896
Remote Similarity 0.6241 NPC477861
Remote Similarity 0.624 NPC322482
Remote Similarity 0.624 NPC174672
Remote Similarity 0.624 NPC174758
Remote Similarity 0.6235 NPC200836
Remote Similarity 0.6235 NPC475774
Remote Similarity 0.6235 NPC53144
Remote Similarity 0.6234 NPC476686
Remote Similarity 0.6234 NPC476688
Remote Similarity 0.6234 NPC230805
Remote Similarity 0.6234 NPC105758
Remote Similarity 0.6231 NPC157931
Remote Similarity 0.6231 NPC475258
Remote Similarity 0.6231 NPC187145
Remote Similarity 0.623 NPC318299
Remote Similarity 0.6229 NPC102755
Remote Similarity 0.6226 NPC184225
Remote Similarity 0.6226 NPC28945
Remote Similarity 0.6221 NPC477112
Remote Similarity 0.6218 NPC66210
Remote Similarity 0.6213 NPC316110
Remote Similarity 0.6213 NPC315893
Remote Similarity 0.6213 NPC313587
Remote Similarity 0.6212 NPC174489
Remote Similarity 0.621 NPC132539
Remote Similarity 0.621 NPC470500
Remote Similarity 0.6206 NPC207866
Remote Similarity 0.6206 NPC317752
Remote Similarity 0.6204 NPC472435
Remote Similarity 0.6203 NPC258480
Remote Similarity 0.6198 NPC473186
Remote Similarity 0.6196 NPC469727
Remote Similarity 0.6176 NPC51854
Remote Similarity 0.6168 NPC314882
Remote Similarity 0.6166 NPC26679
Remote Similarity 0.6165 NPC15801
Remote Similarity 0.6165 NPC26641
Remote Similarity 0.6165 NPC240384
Remote Similarity 0.6162 NPC471891
Remote Similarity 0.616 NPC476451
Remote Similarity 0.616 NPC143533
Remote Similarity 0.6157 NPC471192
Remote Similarity 0.6151 NPC39370
Remote Similarity 0.6151 NPC5145
Remote Similarity 0.6151 NPC158055
Remote Similarity 0.6148 NPC315804
Remote Similarity 0.6148 NPC313804
Remote Similarity 0.6147 NPC278874
Remote Similarity 0.6146 NPC314222
Remote Similarity 0.6146 NPC196449
Remote Similarity 0.6144 NPC73994
Remote Similarity 0.6144 NPC61011
Remote Similarity 0.6141 NPC324091
Remote Similarity 0.614 NPC9729
Remote Similarity 0.6135 NPC82548
Remote Similarity 0.6134 NPC46895
Remote Similarity 0.6134 NPC472119
Remote Similarity 0.6133 NPC476041
Remote Similarity 0.6133 NPC305984
Remote Similarity 0.6133 NPC244425
Remote Similarity 0.6133 NPC304926
Remote Similarity 0.6133 NPC15384
Remote Similarity 0.613 NPC475338
Remote Similarity 0.613 NPC909
Remote Similarity 0.6129 NPC211813
Remote Similarity 0.6128 NPC157583
Remote Similarity 0.6124 NPC472099
Remote Similarity 0.6121 NPC32534
Remote Similarity 0.612 NPC472064
Remote Similarity 0.6119 NPC37152
Remote Similarity 0.6116 NPC473763
Remote Similarity 0.6116 NPC117244
Remote Similarity 0.6111 NPC469589
Remote Similarity 0.6109 NPC473310
Remote Similarity 0.6109 NPC295158
Remote Similarity 0.6107 NPC478078

Drug Structure

External Identifiers

TTD   DIB000416
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  379.14
ALogP  0.4494
MLogP  2.78
XLogP  3.032
HDA  5
HBD  0
Rotatable Bonds  4
TPSA  68.69
RO5 Violation  0