Drug Information

Drug ID:  NPD3912
Drug Name:  FK-973
Molecular Formula:  C20H21N3O9
Canonical SMILES:  O=Cc1cc(OC(=O)C)c2c(c1)N1C[C@H]3[C@@H]([C@]([C@H]2COC(=N)O)(O1)OC(=O)C)N3C(=O)C
Standard InCHI:  InChI=1S/C20H21N3O9/c1-9(25)23-15-6-22-14-4-12(7-24)5-16(30-10(2)26)17(14)13(8-29-19(21)28)20(32-22,18(15)23)31-11(3)27/h4-5,7,13,15,18H,6,8H2,1-3H3,(H2,21,28)/t13-,15-,18-,20-,23?/m0/s1
Standard InCHIKey:  FBXPCVIKIBWXAE-ZJZHAWLTSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3912

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 0.7441 NPC473004
Intermediate Similarity 0.729 NPC230313
Intermediate Similarity 0.7264 NPC473008
Intermediate Similarity 0.7252 NPC477160
Intermediate Similarity 0.7183 NPC474059
Intermediate Similarity 0.7182 NPC207971
Intermediate Similarity 0.7162 NPC478075
Intermediate Similarity 0.715 NPC28510
Intermediate Similarity 0.7149 NPC268077
Intermediate Similarity 0.7117 NPC477161
Intermediate Similarity 0.711 NPC100863
Intermediate Similarity 0.71 NPC148124
Intermediate Similarity 0.7075 NPC473007
Intermediate Similarity 0.7074 NPC77777
Intermediate Similarity 0.7064 NPC472191
Intermediate Similarity 0.7056 NPC99724
Intermediate Similarity 0.7054 NPC329567
Intermediate Similarity 0.7054 NPC330683
Intermediate Similarity 0.7051 NPC243626
Intermediate Similarity 0.7051 NPC248903
Intermediate Similarity 0.7029 NPC314702
Intermediate Similarity 0.7027 NPC41216
Intermediate Similarity 0.7013 NPC476069
Intermediate Similarity 0.7009 NPC26928
Intermediate Similarity 0.7009 NPC21425
Remote Similarity 0.6987 NPC234772
Remote Similarity 0.6966 NPC122886
Remote Similarity 0.6966 NPC231924
Remote Similarity 0.6955 NPC71124
Remote Similarity 0.692 NPC14339
Remote Similarity 0.6917 NPC154922
Remote Similarity 0.69 NPC473006
Remote Similarity 0.6892 NPC67904
Remote Similarity 0.6892 NPC138830
Remote Similarity 0.6883 NPC195636
Remote Similarity 0.6878 NPC112937
Remote Similarity 0.6875 NPC160113
Remote Similarity 0.6875 NPC476220
Remote Similarity 0.6875 NPC473460
Remote Similarity 0.6872 NPC127082
Remote Similarity 0.687 NPC55470
Remote Similarity 0.6867 NPC10653
Remote Similarity 0.6867 NPC318525
Remote Similarity 0.6858 NPC308943
Remote Similarity 0.6856 NPC159815
Remote Similarity 0.6846 NPC291173
Remote Similarity 0.6844 NPC113455
Remote Similarity 0.6844 NPC473422
Remote Similarity 0.684 NPC148183
Remote Similarity 0.684 NPC152768
Remote Similarity 0.6822 NPC19175
Remote Similarity 0.6822 NPC314659
Remote Similarity 0.6816 NPC127178
Remote Similarity 0.6814 NPC195787
Remote Similarity 0.6814 NPC246140
Remote Similarity 0.6808 NPC70092
Remote Similarity 0.6798 NPC471561
Remote Similarity 0.6798 NPC475133
Remote Similarity 0.6797 NPC316297
Remote Similarity 0.6797 NPC314817
Remote Similarity 0.6797 NPC66191
Remote Similarity 0.6793 NPC476436
Remote Similarity 0.6789 NPC45389
Remote Similarity 0.6787 NPC477258
Remote Similarity 0.6783 NPC10732
Remote Similarity 0.6776 NPC197335
Remote Similarity 0.6773 NPC254957
Remote Similarity 0.6771 NPC5374
Remote Similarity 0.6762 NPC476258
Remote Similarity 0.6762 NPC304837
Remote Similarity 0.6761 NPC120239
Remote Similarity 0.6754 NPC207873
Remote Similarity 0.6754 NPC90185
Remote Similarity 0.6754 NPC100573
Remote Similarity 0.6753 NPC30749
Remote Similarity 0.6753 NPC321166
Remote Similarity 0.6752 NPC288110
Remote Similarity 0.6752 NPC219397
Remote Similarity 0.6739 NPC471532
Remote Similarity 0.6739 NPC82541
Remote Similarity 0.6738 NPC126556
Remote Similarity 0.6728 NPC87391
Remote Similarity 0.6728 NPC262725
Remote Similarity 0.6712 NPC473569
Remote Similarity 0.6712 NPC174629
Remote Similarity 0.6711 NPC198160
Remote Similarity 0.6711 NPC222561
Remote Similarity 0.671 NPC470482
Remote Similarity 0.671 NPC470481
Remote Similarity 0.6708 NPC477397
Remote Similarity 0.6699 NPC301163
Remote Similarity 0.6697 NPC203972
Remote Similarity 0.6697 NPC471825
Remote Similarity 0.6696 NPC269449
Remote Similarity 0.6696 NPC470484
Remote Similarity 0.6695 NPC473458
Remote Similarity 0.6682 NPC22476
Remote Similarity 0.6682 NPC471648
Remote Similarity 0.6667 NPC251071
Remote Similarity 0.6653 NPC301501
Remote Similarity 0.6653 NPC476429
Remote Similarity 0.6653 NPC472099
Remote Similarity 0.6653 NPC477393
Remote Similarity 0.6652 NPC298449
Remote Similarity 0.6652 NPC204970
Remote Similarity 0.6651 NPC73280
Remote Similarity 0.6639 NPC313720
Remote Similarity 0.6639 NPC17160
Remote Similarity 0.6638 NPC305542
Remote Similarity 0.6638 NPC212123
Remote Similarity 0.6638 NPC195120
Remote Similarity 0.6638 NPC87560
Remote Similarity 0.6638 NPC116178
Remote Similarity 0.6638 NPC472098
Remote Similarity 0.6638 NPC127996
Remote Similarity 0.6637 NPC232600
Remote Similarity 0.6626 NPC185031
Remote Similarity 0.6625 NPC471513
Remote Similarity 0.6624 NPC470001
Remote Similarity 0.6624 NPC46259
Remote Similarity 0.6624 NPC470002
Remote Similarity 0.6623 NPC476651
Remote Similarity 0.6623 NPC87714
Remote Similarity 0.6623 NPC475147
Remote Similarity 0.6622 NPC470485
Remote Similarity 0.662 NPC270301
Remote Similarity 0.6611 NPC115588
Remote Similarity 0.661 NPC475609
Remote Similarity 0.6609 NPC217903
Remote Similarity 0.6609 NPC268223
Remote Similarity 0.6608 NPC473005
Remote Similarity 0.6607 NPC316282
Remote Similarity 0.6606 NPC322621
Remote Similarity 0.6602 NPC227824
Remote Similarity 0.66 NPC477396
Remote Similarity 0.6586 NPC329932
Remote Similarity 0.6584 NPC139373
Remote Similarity 0.6582 NPC157983
Remote Similarity 0.6582 NPC274268
Remote Similarity 0.6582 NPC118154
Remote Similarity 0.6578 NPC23080
Remote Similarity 0.6578 NPC234933
Remote Similarity 0.6578 NPC193906
Remote Similarity 0.6573 NPC469451
Remote Similarity 0.6573 NPC469452
Remote Similarity 0.6573 NPC124300
Remote Similarity 0.6573 NPC477395
Remote Similarity 0.6568 NPC134702
Remote Similarity 0.6567 NPC264176
Remote Similarity 0.6567 NPC119722
Remote Similarity 0.656 NPC310618
Remote Similarity 0.6559 NPC477585
Remote Similarity 0.6559 NPC477586
Remote Similarity 0.6559 NPC469450
Remote Similarity 0.6559 NPC477588
Remote Similarity 0.6559 NPC477590
Remote Similarity 0.6555 NPC118189
Remote Similarity 0.6555 NPC128476
Remote Similarity 0.6553 NPC471531
Remote Similarity 0.6552 NPC474366
Remote Similarity 0.6546 NPC291609
Remote Similarity 0.6545 NPC131977
Remote Similarity 0.6544 NPC288305
Remote Similarity 0.654 NPC222046
Remote Similarity 0.6538 NPC124658
Remote Similarity 0.6538 NPC227361
Remote Similarity 0.6535 NPC15987
Remote Similarity 0.6535 NPC474077
Remote Similarity 0.6532 NPC1820
Remote Similarity 0.6532 NPC470483
Remote Similarity 0.6525 NPC313327
Remote Similarity 0.6524 NPC220241
Remote Similarity 0.6524 NPC218303
Remote Similarity 0.6524 NPC61731
Remote Similarity 0.6524 NPC295479
Remote Similarity 0.6524 NPC186569
Remote Similarity 0.6518 NPC151171
Remote Similarity 0.6518 NPC198401
Remote Similarity 0.6516 NPC169387
Remote Similarity 0.6516 NPC477259
Remote Similarity 0.6514 NPC477159
Remote Similarity 0.6513 NPC128115
Remote Similarity 0.6511 NPC189661
Remote Similarity 0.6511 NPC148391
Remote Similarity 0.6511 NPC176113
Remote Similarity 0.6509 NPC153365
Remote Similarity 0.6507 NPC93653
Remote Similarity 0.6506 NPC469722
Remote Similarity 0.6504 NPC17677
Remote Similarity 0.6502 NPC206109
Remote Similarity 0.6502 NPC114039
Remote Similarity 0.6502 NPC223242
Remote Similarity 0.65 NPC100734
Remote Similarity 0.65 NPC88923
Remote Similarity 0.65 NPC315634
Remote Similarity 0.6498 NPC222524
Remote Similarity 0.6498 NPC82056
Remote Similarity 0.6498 NPC182853
Remote Similarity 0.6494 NPC257266
Remote Similarity 0.6493 NPC299582

Drug Structure

External Identifiers

TTD   DIB013718
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  447.13
ALogP  -1.0151
MLogP  2.34
XLogP  1.023
HDA  9
HBD  2
Rotatable Bonds  13
TPSA  155.53
RO5 Violation  0