Drug Information

Drug ID:  NPD1025
Drug Name:  FK-960
Molecular Formula:  C13H16FN3O2
Canonical SMILES:  O=C(c1ccc(cc1)F)NN1CCN(CC1)C(=O)C
Standard InCHI:  InChI=1S/C13H16FN3O2/c1-10(18)16-6-8-17(9-7-16)15-13(19)11-2-4-12(14)5-3-11/h2-5H,6-9H2,1H3,(H,15,19)
Standard InCHIKey:  XTOKQKWTUYYVAO-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1025

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 0.7436 NPC473418
Intermediate Similarity 0.7411 NPC256452
Intermediate Similarity 0.7407 NPC305602
Intermediate Similarity 0.7407 NPC17497
Intermediate Similarity 0.7381 NPC27833
Intermediate Similarity 0.7311 NPC55529
Intermediate Similarity 0.7143 NPC167336
Remote Similarity 0.687 NPC246757
Remote Similarity 0.687 NPC71140
Remote Similarity 0.687 NPC291070
Remote Similarity 0.6842 NPC79698
Remote Similarity 0.6838 NPC126458
Remote Similarity 0.6812 NPC162417
Remote Similarity 0.6812 NPC316104
Remote Similarity 0.6783 NPC473661
Remote Similarity 0.6724 NPC474974
Remote Similarity 0.6667 NPC181390
Remote Similarity 0.6667 NPC322433
Remote Similarity 0.6667 NPC45033
Remote Similarity 0.6575 NPC313850
Remote Similarity 0.6547 NPC473962
Remote Similarity 0.6538 NPC239357
Remote Similarity 0.6528 NPC471164
Remote Similarity 0.6466 NPC302169
Remote Similarity 0.6454 NPC266425
Remote Similarity 0.6449 NPC313722
Remote Similarity 0.6439 NPC220698
Remote Similarity 0.6412 NPC315276
Remote Similarity 0.6412 NPC285926
Remote Similarity 0.6412 NPC14672
Remote Similarity 0.64 NPC471447
Remote Similarity 0.6397 NPC22746
Remote Similarity 0.6391 NPC226143
Remote Similarity 0.6391 NPC291962
Remote Similarity 0.6391 NPC177684
Remote Similarity 0.6385 NPC33742
Remote Similarity 0.6385 NPC113099
Remote Similarity 0.6364 NPC300205
Remote Similarity 0.6349 NPC172170
Remote Similarity 0.6343 NPC112373
Remote Similarity 0.6343 NPC161956
Remote Similarity 0.6343 NPC258531
Remote Similarity 0.632 NPC476198
Remote Similarity 0.632 NPC143516
Remote Similarity 0.6312 NPC207428
Remote Similarity 0.6308 NPC57051
Remote Similarity 0.6308 NPC35850
Remote Similarity 0.6308 NPC276949
Remote Similarity 0.6306 NPC164086
Remote Similarity 0.6296 NPC71684
Remote Similarity 0.629 NPC202613
Remote Similarity 0.6283 NPC104070
Remote Similarity 0.6277 NPC222466
Remote Similarity 0.6273 NPC36342
Remote Similarity 0.6273 NPC2785
Remote Similarity 0.6273 NPC285470
Remote Similarity 0.627 NPC130898
Remote Similarity 0.627 NPC473498
Remote Similarity 0.627 NPC474973
Remote Similarity 0.627 NPC474804
Remote Similarity 0.625 NPC158854
Remote Similarity 0.625 NPC26285
Remote Similarity 0.6241 NPC470545
Remote Similarity 0.624 NPC275467
Remote Similarity 0.6239 NPC271642
Remote Similarity 0.6232 NPC101719
Remote Similarity 0.623 NPC322598
Remote Similarity 0.6224 NPC474473
Remote Similarity 0.6222 NPC200964
Remote Similarity 0.6222 NPC279385
Remote Similarity 0.6222 NPC179605
Remote Similarity 0.6214 NPC111428
Remote Similarity 0.6209 NPC117032
Remote Similarity 0.6207 NPC53492
Remote Similarity 0.6207 NPC69057
Remote Similarity 0.6197 NPC40364
Remote Similarity 0.6194 NPC84317
Remote Similarity 0.6194 NPC470546
Remote Similarity 0.6182 NPC245966
Remote Similarity 0.6176 NPC257490
Remote Similarity 0.6176 NPC103292
Remote Similarity 0.6172 NPC473676
Remote Similarity 0.617 NPC179224
Remote Similarity 0.617 NPC472245
Remote Similarity 0.6165 NPC470544
Remote Similarity 0.6164 NPC469560
Remote Similarity 0.6161 NPC190567
Remote Similarity 0.6161 NPC71664
Remote Similarity 0.616 NPC471317
Remote Similarity 0.6159 NPC285394
Remote Similarity 0.6148 NPC472258
Remote Similarity 0.6147 NPC98976
Remote Similarity 0.614 NPC273758
Remote Similarity 0.614 NPC474088
Remote Similarity 0.6131 NPC268534
Remote Similarity 0.6126 NPC12857
Remote Similarity 0.6121 NPC258046
Remote Similarity 0.6115 NPC154478
Remote Similarity 0.6111 NPC38262
Remote Similarity 0.6106 NPC12936
Remote Similarity 0.6106 NPC145053
Remote Similarity 0.6106 NPC273033
Remote Similarity 0.6106 NPC100039
Remote Similarity 0.6096 NPC122553
Remote Similarity 0.609 NPC473573
Remote Similarity 0.6087 NPC175726
Remote Similarity 0.6087 NPC474082
Remote Similarity 0.6087 NPC169016
Remote Similarity 0.6087 NPC254698
Remote Similarity 0.6084 NPC257390
Remote Similarity 0.6068 NPC43945
Remote Similarity 0.6054 NPC319645
Remote Similarity 0.6054 NPC238412
Remote Similarity 0.6036 NPC329318
Remote Similarity 0.6033 NPC322040
Remote Similarity 0.6031 NPC475013
Remote Similarity 0.6028 NPC305717
Remote Similarity 0.6017 NPC157778
Remote Similarity 0.6015 NPC246904
Remote Similarity 0.6014 NPC157311
Remote Similarity 0.6014 NPC39818
Remote Similarity 0.6 NPC39600
Remote Similarity 0.6 NPC189116
Remote Similarity 0.6 NPC197581
Remote Similarity 0.6 NPC470926
Remote Similarity 0.6 NPC472244
Remote Similarity 0.6 NPC470343
Remote Similarity 0.6 NPC133461
Remote Similarity 0.6 NPC215008
Remote Similarity 0.6 NPC284475
Remote Similarity 0.6 NPC119677
Remote Similarity 0.5987 NPC471649
Remote Similarity 0.5986 NPC165726
Remote Similarity 0.5986 NPC473322
Remote Similarity 0.5986 NPC213969
Remote Similarity 0.5986 NPC469666
Remote Similarity 0.5986 NPC150863
Remote Similarity 0.5982 NPC76455
Remote Similarity 0.5982 NPC137847
Remote Similarity 0.5972 NPC44805
Remote Similarity 0.5972 NPC8761
Remote Similarity 0.597 NPC160179
Remote Similarity 0.5969 NPC20322
Remote Similarity 0.5965 NPC73978
Remote Similarity 0.5959 NPC300299
Remote Similarity 0.5952 NPC329375
Remote Similarity 0.595 NPC155232
Remote Similarity 0.595 NPC59677
Remote Similarity 0.595 NPC153885
Remote Similarity 0.595 NPC1682
Remote Similarity 0.595 NPC188844
Remote Similarity 0.5946 NPC78500
Remote Similarity 0.5944 NPC280807
Remote Similarity 0.5944 NPC200589
Remote Similarity 0.5944 NPC314431
Remote Similarity 0.594 NPC476048
Remote Similarity 0.5938 NPC67043
Remote Similarity 0.5929 NPC192533
Remote Similarity 0.5929 NPC139901
Remote Similarity 0.5929 NPC151405
Remote Similarity 0.5926 NPC219246
Remote Similarity 0.5917 NPC173413
Remote Similarity 0.5906 NPC164859
Remote Similarity 0.5906 NPC130251
Remote Similarity 0.5903 NPC255447
Remote Similarity 0.5903 NPC120251
Remote Similarity 0.5902 NPC238219
Remote Similarity 0.5902 NPC471309
Remote Similarity 0.5901 NPC138293
Remote Similarity 0.5901 NPC113056
Remote Similarity 0.5897 NPC252067
Remote Similarity 0.5893 NPC98269
Remote Similarity 0.5893 NPC325662
Remote Similarity 0.589 NPC330326
Remote Similarity 0.5887 NPC122493
Remote Similarity 0.5887 NPC10781
Remote Similarity 0.5887 NPC293628
Remote Similarity 0.5882 NPC324445
Remote Similarity 0.5878 NPC132636
Remote Similarity 0.5874 NPC209389
Remote Similarity 0.5871 NPC473329
Remote Similarity 0.5867 NPC2823
Remote Similarity 0.5867 NPC470301
Remote Similarity 0.5862 NPC194857
Remote Similarity 0.5862 NPC149263
Remote Similarity 0.5862 NPC32858
Remote Similarity 0.5857 NPC6975
Remote Similarity 0.5854 NPC260233
Remote Similarity 0.5854 NPC108339
Remote Similarity 0.5854 NPC329430
Remote Similarity 0.5847 NPC160339
Remote Similarity 0.5847 NPC307
Remote Similarity 0.5845 NPC136453
Remote Similarity 0.5839 NPC83214
Remote Similarity 0.5833 NPC187231
Remote Similarity 0.5833 NPC319579
Remote Similarity 0.5818 NPC285679
Remote Similarity 0.5811 NPC471123
Remote Similarity 0.5806 NPC471320
Remote Similarity 0.5806 NPC471319

Drug Structure

External Identifiers

TTD   DIB002983
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  265.12
ALogP  -0.7204
MLogP  2.23
XLogP  0.995
HDA  5
HBD  1
Rotatable Bonds  6
TPSA  52.65
RO5 Violation  0