Drug Information

Drug ID:  NPD2869
Drug Name:  
Molecular Formula:  C18H19F2N3O4
Canonical SMILES:  NCC1OCCN(C1)c1c(F)cc2c(c1F)n(cc(c2=O)C(=O)O)C1CC1
Standard InCHI:  InChI=1S/C18H19F2N3O4/c19-13-5-11-15(14(20)16(13)22-3-4-27-10(6-21)7-22)23(9-1-2-9)8-12(17(11)24)18(25)26/h5,8-10H,1-4,6-7,21H2,(H,25,26)
Standard InCHIKey:  MVKGRIHKSLEKTE-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2869

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 0.9085 NPC292265
Intermediate Similarity 0.8412 NPC318183
Intermediate Similarity 0.8249 NPC316141
Intermediate Similarity 0.7865 NPC330683
Intermediate Similarity 0.7865 NPC329567
Intermediate Similarity 0.7105 NPC14994
Intermediate Similarity 0.7086 NPC314223
Intermediate Similarity 0.7056 NPC293458
Intermediate Similarity 0.7039 NPC36495
Intermediate Similarity 0.7037 NPC97584
Intermediate Similarity 0.7017 NPC113056
Intermediate Similarity 0.7017 NPC138293
Remote Similarity 0.6984 NPC159963
Remote Similarity 0.6915 NPC218594
Remote Similarity 0.6915 NPC99043
Remote Similarity 0.6902 NPC223595
Remote Similarity 0.6902 NPC224970
Remote Similarity 0.6902 NPC167724
Remote Similarity 0.6889 NPC61013
Remote Similarity 0.6889 NPC123241
Remote Similarity 0.6865 NPC472118
Remote Similarity 0.6862 NPC186669
Remote Similarity 0.686 NPC43477
Remote Similarity 0.6851 NPC193410
Remote Similarity 0.6813 NPC248117
Remote Similarity 0.6766 NPC194562
Remote Similarity 0.6744 NPC319645
Remote Similarity 0.6737 NPC6974
Remote Similarity 0.6737 NPC475094
Remote Similarity 0.6736 NPC52262
Remote Similarity 0.6735 NPC25401
Remote Similarity 0.672 NPC203202
Remote Similarity 0.672 NPC264482
Remote Similarity 0.6719 NPC470317
Remote Similarity 0.6718 NPC316405
Remote Similarity 0.6667 NPC329338
Remote Similarity 0.6667 NPC214960
Remote Similarity 0.6667 NPC473815
Remote Similarity 0.6667 NPC279527
Remote Similarity 0.6667 NPC469726
Remote Similarity 0.6648 NPC314186
Remote Similarity 0.6647 NPC58827
Remote Similarity 0.6647 NPC307437
Remote Similarity 0.6647 NPC72473
Remote Similarity 0.6631 NPC470971
Remote Similarity 0.663 NPC474058
Remote Similarity 0.6627 NPC314098
Remote Similarity 0.6617 NPC218733
Remote Similarity 0.6617 NPC132874
Remote Similarity 0.6617 NPC265642
Remote Similarity 0.6617 NPC138615
Remote Similarity 0.6614 NPC177261
Remote Similarity 0.6608 NPC253476
Remote Similarity 0.6599 NPC313293
Remote Similarity 0.6595 NPC472117
Remote Similarity 0.6578 NPC472114
Remote Similarity 0.6578 NPC472115
Remote Similarity 0.6573 NPC478039
Remote Similarity 0.6562 NPC147298
Remote Similarity 0.6562 NPC182057
Remote Similarity 0.6562 NPC131450
Remote Similarity 0.655 NPC202812
Remote Similarity 0.6534 NPC472241
Remote Similarity 0.6527 NPC472244
Remote Similarity 0.6527 NPC470343
Remote Similarity 0.6522 NPC478075
Remote Similarity 0.6517 NPC472242
Remote Similarity 0.6515 NPC5630
Remote Similarity 0.6514 NPC472243
Remote Similarity 0.6514 NPC242933
Remote Similarity 0.6513 NPC471742
Remote Similarity 0.651 NPC14849
Remote Similarity 0.6505 NPC282339
Remote Similarity 0.6505 NPC99632
Remote Similarity 0.6492 NPC470548
Remote Similarity 0.6492 NPC328611
Remote Similarity 0.6492 NPC248862
Remote Similarity 0.6489 NPC182131
Remote Similarity 0.6488 NPC1464
Remote Similarity 0.6482 NPC203628
Remote Similarity 0.6477 NPC471164
Remote Similarity 0.6471 NPC189116
Remote Similarity 0.6464 NPC144691
Remote Similarity 0.6463 NPC291962
Remote Similarity 0.6463 NPC177684
Remote Similarity 0.6452 NPC472102
Remote Similarity 0.6452 NPC309531
Remote Similarity 0.6452 NPC27904
Remote Similarity 0.6443 NPC475685
Remote Similarity 0.6439 NPC232600
Remote Similarity 0.6436 NPC303214
Remote Similarity 0.6424 NPC258531
Remote Similarity 0.6424 NPC112373
Remote Similarity 0.6424 NPC161956
Remote Similarity 0.6424 NPC179605
Remote Similarity 0.6424 NPC279385
Remote Similarity 0.6417 NPC35510
Remote Similarity 0.6417 NPC253667
Remote Similarity 0.6404 NPC90967
Remote Similarity 0.6394 NPC195787
Remote Similarity 0.6394 NPC246140
Remote Similarity 0.6386 NPC257490
Remote Similarity 0.6386 NPC221687
Remote Similarity 0.6386 NPC103292
Remote Similarity 0.6383 NPC204867
Remote Similarity 0.6379 NPC173295
Remote Similarity 0.6378 NPC477159
Remote Similarity 0.6374 NPC472245
Remote Similarity 0.6373 NPC476441
Remote Similarity 0.6373 NPC475607
Remote Similarity 0.6364 NPC225319
Remote Similarity 0.6359 NPC469732
Remote Similarity 0.6355 NPC97100
Remote Similarity 0.6355 NPC473375
Remote Similarity 0.6354 NPC285622
Remote Similarity 0.6354 NPC476425
Remote Similarity 0.6349 NPC52059
Remote Similarity 0.6349 NPC470069
Remote Similarity 0.6345 NPC285923
Remote Similarity 0.6344 NPC153694
Remote Similarity 0.6344 NPC113946
Remote Similarity 0.6344 NPC211525
Remote Similarity 0.634 NPC474081
Remote Similarity 0.6339 NPC154602
Remote Similarity 0.6337 NPC316746
Remote Similarity 0.633 NPC472121
Remote Similarity 0.633 NPC176983
Remote Similarity 0.6321 NPC475594
Remote Similarity 0.6308 NPC474041
Remote Similarity 0.6308 NPC475761
Remote Similarity 0.6307 NPC287358
Remote Similarity 0.6305 NPC34717
Remote Similarity 0.63 NPC284706
Remote Similarity 0.6296 NPC313757
Remote Similarity 0.6294 NPC322433
Remote Similarity 0.6279 NPC314431
Remote Similarity 0.6278 NPC130797
Remote Similarity 0.6269 NPC181138
Remote Similarity 0.6269 NPC276993
Remote Similarity 0.6269 NPC214626
Remote Similarity 0.6269 NPC21752
Remote Similarity 0.6269 NPC293255
Remote Similarity 0.6269 NPC298851
Remote Similarity 0.6269 NPC251212
Remote Similarity 0.6269 NPC139085
Remote Similarity 0.6269 NPC210415
Remote Similarity 0.6268 NPC329833
Remote Similarity 0.6268 NPC87714
Remote Similarity 0.6263 NPC472106
Remote Similarity 0.6262 NPC107828
Remote Similarity 0.6262 NPC90358
Remote Similarity 0.6256 NPC285192
Remote Similarity 0.625 NPC471197
Remote Similarity 0.625 NPC268534
Remote Similarity 0.625 NPC39818
Remote Similarity 0.6243 NPC472101
Remote Similarity 0.6243 NPC472120
Remote Similarity 0.6237 NPC473297
Remote Similarity 0.623 NPC300596
Remote Similarity 0.623 NPC237649
Remote Similarity 0.6223 NPC310403
Remote Similarity 0.6223 NPC263709
Remote Similarity 0.6223 NPC148468
Remote Similarity 0.6223 NPC63210
Remote Similarity 0.6223 NPC154478
Remote Similarity 0.6223 NPC243673
Remote Similarity 0.6223 NPC97380
Remote Similarity 0.6221 NPC471198
Remote Similarity 0.6221 NPC150863
Remote Similarity 0.6221 NPC77777
Remote Similarity 0.6216 NPC285381
Remote Similarity 0.6215 NPC281104
Remote Similarity 0.6203 NPC29285
Remote Similarity 0.6203 NPC63370
Remote Similarity 0.6203 NPC36836
Remote Similarity 0.6202 NPC136573
Remote Similarity 0.6202 NPC471512
Remote Similarity 0.6202 NPC176371
Remote Similarity 0.6201 NPC316202
Remote Similarity 0.6199 NPC19175
Remote Similarity 0.6196 NPC241392
Remote Similarity 0.6195 NPC472116
Remote Similarity 0.6188 NPC473298
Remote Similarity 0.6186 NPC96901
Remote Similarity 0.6185 NPC280807
Remote Similarity 0.6184 NPC151171
Remote Similarity 0.6183 NPC478076
Remote Similarity 0.6173 NPC127082
Remote Similarity 0.6169 NPC181928
Remote Similarity 0.6168 NPC226143
Remote Similarity 0.6162 NPC243756
Remote Similarity 0.6162 NPC476428
Remote Similarity 0.6158 NPC286871
Remote Similarity 0.6158 NPC476231
Remote Similarity 0.6158 NPC22476
Remote Similarity 0.615 NPC49184
Remote Similarity 0.6146 NPC21483
Remote Similarity 0.6146 NPC19692
Remote Similarity 0.6146 NPC220151
Remote Similarity 0.6146 NPC198205

Drug Structure

External Identifiers

TTD   DIB008811
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  379.13
ALogP  -1.301
MLogP  2.45
XLogP  1.404
HDA  7
HBD  2
Rotatable Bonds  8
TPSA  96.1
RO5 Violation  0