Drug Information

Drug ID:  NPD4456
Drug Name:  
Molecular Formula:  C21H23F2N3O4
Canonical SMILES:  NC/C(=C1/CCCN(C1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1)/F
Standard InCHI:  InChI=1S/C21H23F2N3O4/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-4-5-12)7-15(22)18(20)25-6-2-3-11(9-25)16(23)8-24/h7,10,12H,2-6,8-9,24H2,1H3,(H,28,29)/b16-11+
Standard InCHIKey:  VMKVDAAFMQKZJS-LFIBNONCSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4456

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 0.9211 NPC330683
High Similarity 0.9211 NPC329567
Intermediate Similarity 0.7914 NPC292265
Intermediate Similarity 0.7539 NPC318183
Intermediate Similarity 0.7537 NPC265642
Intermediate Similarity 0.7537 NPC138615
Intermediate Similarity 0.7537 NPC218733
Intermediate Similarity 0.7537 NPC132874
Intermediate Similarity 0.7536 NPC246140
Intermediate Similarity 0.7536 NPC195787
Intermediate Similarity 0.7416 NPC478075
Intermediate Similarity 0.73 NPC87391
Intermediate Similarity 0.726 NPC469732
Intermediate Similarity 0.7251 NPC212123
Intermediate Similarity 0.725 NPC316141
Intermediate Similarity 0.7236 NPC314659
Intermediate Similarity 0.723 NPC474366
Intermediate Similarity 0.7225 NPC1464
Intermediate Similarity 0.7209 NPC30749
Intermediate Similarity 0.7198 NPC112937
Intermediate Similarity 0.7186 NPC197335
Intermediate Similarity 0.7173 NPC93653
Intermediate Similarity 0.7108 NPC5630
Intermediate Similarity 0.71 NPC270301
Intermediate Similarity 0.7097 NPC176113
Intermediate Similarity 0.7083 NPC305542
Intermediate Similarity 0.7071 NPC8467
Intermediate Similarity 0.7059 NPC7560
Intermediate Similarity 0.7051 NPC114468
Intermediate Similarity 0.7047 NPC257763
Intermediate Similarity 0.7044 NPC262725
Intermediate Similarity 0.7018 NPC148391
Intermediate Similarity 0.7015 NPC472163
Intermediate Similarity 0.7015 NPC116096
Remote Similarity 0.6991 NPC269449
Remote Similarity 0.699 NPC22476
Remote Similarity 0.6986 NPC41488
Remote Similarity 0.6978 NPC13249
Remote Similarity 0.6968 NPC222046
Remote Similarity 0.6959 NPC218303
Remote Similarity 0.6943 NPC301163
Remote Similarity 0.6941 NPC2905
Remote Similarity 0.6931 NPC241392
Remote Similarity 0.6927 NPC119722
Remote Similarity 0.6923 NPC134702
Remote Similarity 0.6916 NPC87714
Remote Similarity 0.6908 NPC203628
Remote Similarity 0.6906 NPC118189
Remote Similarity 0.6906 NPC76478
Remote Similarity 0.6889 NPC115588
Remote Similarity 0.6889 NPC19175
Remote Similarity 0.6888 NPC299582
Remote Similarity 0.6878 NPC126556
Remote Similarity 0.6866 NPC127082
Remote Similarity 0.6858 NPC285254
Remote Similarity 0.6857 NPC303214
Remote Similarity 0.6857 NPC170333
Remote Similarity 0.6854 NPC232600
Remote Similarity 0.6849 NPC127996
Remote Similarity 0.6847 NPC182853
Remote Similarity 0.6837 NPC475147
Remote Similarity 0.6827 NPC1820
Remote Similarity 0.6818 NPC268223
Remote Similarity 0.6814 NPC122886
Remote Similarity 0.6802 NPC195636
Remote Similarity 0.6798 NPC5167
Remote Similarity 0.6798 NPC85613
Remote Similarity 0.6792 NPC100863
Remote Similarity 0.6781 NPC151171
Remote Similarity 0.6771 NPC77777
Remote Similarity 0.6771 NPC87560
Remote Similarity 0.6767 NPC291173
Remote Similarity 0.6757 NPC234772
Remote Similarity 0.6754 NPC144691
Remote Similarity 0.6754 NPC471513
Remote Similarity 0.6741 NPC288110
Remote Similarity 0.6714 NPC206109
Remote Similarity 0.6714 NPC114039
Remote Similarity 0.6712 NPC475133
Remote Similarity 0.6711 NPC476069
Remote Similarity 0.6709 NPC301501
Remote Similarity 0.6709 NPC208522
Remote Similarity 0.6699 NPC45389
Remote Similarity 0.6697 NPC470482
Remote Similarity 0.6697 NPC470481
Remote Similarity 0.6696 NPC195120
Remote Similarity 0.6696 NPC477397
Remote Similarity 0.6683 NPC21425
Remote Similarity 0.6682 NPC133156
Remote Similarity 0.6682 NPC268077
Remote Similarity 0.6681 NPC128476
Remote Similarity 0.6667 NPC475609
Remote Similarity 0.6667 NPC316282
Remote Similarity 0.6667 NPC204867
Remote Similarity 0.6652 NPC295479
Remote Similarity 0.6652 NPC220241
Remote Similarity 0.6638 NPC139373
Remote Similarity 0.6638 NPC49547
Remote Similarity 0.6637 NPC118154
Remote Similarity 0.6637 NPC189661
Remote Similarity 0.6637 NPC157983
Remote Similarity 0.6636 NPC207971
Remote Similarity 0.6636 NPC41216
Remote Similarity 0.6634 NPC283810
Remote Similarity 0.6634 NPC98416
Remote Similarity 0.6624 NPC154922
Remote Similarity 0.6624 NPC469451
Remote Similarity 0.6623 NPC223242
Remote Similarity 0.6619 NPC474059
Remote Similarity 0.661 NPC469450
Remote Similarity 0.6606 NPC301292
Remote Similarity 0.6606 NPC313112
Remote Similarity 0.6604 NPC203972
Remote Similarity 0.66 NPC127362
Remote Similarity 0.66 NPC476569
Remote Similarity 0.659 NPC15987
Remote Similarity 0.6588 NPC28510
Remote Similarity 0.6575 NPC477161
Remote Similarity 0.6573 NPC469815
Remote Similarity 0.6573 NPC469816
Remote Similarity 0.6569 NPC329932
Remote Similarity 0.6558 NPC71124
Remote Similarity 0.6555 NPC469452
Remote Similarity 0.6555 NPC477395
Remote Similarity 0.6553 NPC166169
Remote Similarity 0.6549 NPC184408
Remote Similarity 0.6545 NPC198160
Remote Similarity 0.6538 NPC97584
Remote Similarity 0.6537 NPC74575
Remote Similarity 0.6537 NPC473458
Remote Similarity 0.6533 NPC293458
Remote Similarity 0.6532 NPC25961
Remote Similarity 0.6525 NPC314702
Remote Similarity 0.6524 NPC14994
Remote Similarity 0.6518 NPC321166
Remote Similarity 0.6512 NPC470021
Remote Similarity 0.6512 NPC161804
Remote Similarity 0.6511 NPC476220
Remote Similarity 0.6511 NPC160113
Remote Similarity 0.65 NPC158551
Remote Similarity 0.6495 NPC198401
Remote Similarity 0.6494 NPC470018
Remote Similarity 0.6489 NPC319645
Remote Similarity 0.6485 NPC113455
Remote Similarity 0.6485 NPC33507
Remote Similarity 0.6481 NPC234933
Remote Similarity 0.6479 NPC226708
Remote Similarity 0.6477 NPC315829
Remote Similarity 0.6473 NPC116178
Remote Similarity 0.6471 NPC73280
Remote Similarity 0.6471 NPC41501
Remote Similarity 0.6465 NPC470023
Remote Similarity 0.6465 NPC125924
Remote Similarity 0.6459 NPC302235
Remote Similarity 0.6456 NPC131977
Remote Similarity 0.6455 NPC163829
Remote Similarity 0.6452 NPC5374
Remote Similarity 0.6449 NPC254957
Remote Similarity 0.6445 NPC473815
Remote Similarity 0.6444 NPC217903
Remote Similarity 0.6442 NPC288305
Remote Similarity 0.6438 NPC288759
Remote Similarity 0.6438 NPC274640
Remote Similarity 0.6436 NPC472114
Remote Similarity 0.6436 NPC472115
Remote Similarity 0.6436 NPC43218
Remote Similarity 0.6432 NPC477393
Remote Similarity 0.6432 NPC92803
Remote Similarity 0.6429 NPC220337
Remote Similarity 0.6423 NPC185172
Remote Similarity 0.6422 NPC138830
Remote Similarity 0.6422 NPC476436
Remote Similarity 0.6422 NPC471604
Remote Similarity 0.6421 NPC43477
Remote Similarity 0.6417 NPC469722
Remote Similarity 0.6416 NPC298449
Remote Similarity 0.6411 NPC470317
Remote Similarity 0.6407 NPC94842
Remote Similarity 0.6406 NPC17677
Remote Similarity 0.6405 NPC120239
Remote Similarity 0.6404 NPC167724
Remote Similarity 0.6404 NPC224970
Remote Similarity 0.6404 NPC223595
Remote Similarity 0.6402 NPC304837
Remote Similarity 0.6402 NPC476258
Remote Similarity 0.6396 NPC308943
Remote Similarity 0.6395 NPC470480
Remote Similarity 0.6394 NPC70092
Remote Similarity 0.6382 NPC123241
Remote Similarity 0.6382 NPC61013
Remote Similarity 0.6379 NPC477394
Remote Similarity 0.6379 NPC477396
Remote Similarity 0.6378 NPC314098
Remote Similarity 0.6378 NPC314223
Remote Similarity 0.6376 NPC241263
Remote Similarity 0.6372 NPC39500
Remote Similarity 0.6364 NPC474077
Remote Similarity 0.6355 NPC25401
Remote Similarity 0.635 NPC193410
Remote Similarity 0.635 NPC36495

Drug Structure

External Identifiers

TTD   DNCL003528
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11546234
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  419.17
ALogP  -1.6832
MLogP  2.78
XLogP  1.579
HDA  6
HBD  2
Rotatable Bonds  10
TPSA  96.1
RO5 Violation  0