Drug Information

Drug ID:  NPD9726
Drug Name:  KRN-2391
Molecular Formula:  C9H9N5O3
Canonical SMILES:  N#CNC(=NCCON(=O)=O)c1cccnc1
Standard InCHI:  InChI=1S/C9H9N5O3/c10-7-13-9(8-2-1-3-11-6-8)12-4-5-17-14(15)16/h1-3,6H,4-5H2,(H,12,13)
Standard InCHIKey:  LRIFUWJWOSDOMV-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9726

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 0.8235 NPC471322
Intermediate Similarity 0.7971 NPC101165
Intermediate Similarity 0.792 NPC76540
Intermediate Similarity 0.7883 NPC89490
Intermediate Similarity 0.7874 NPC27802
Intermediate Similarity 0.7852 NPC27740
Intermediate Similarity 0.7826 NPC475090
Intermediate Similarity 0.7826 NPC475105
Intermediate Similarity 0.7826 NPC329896
Intermediate Similarity 0.7794 NPC146373
Intermediate Similarity 0.7794 NPC166424
Intermediate Similarity 0.7794 NPC245244
Intermediate Similarity 0.7752 NPC235843
Intermediate Similarity 0.771 NPC84268
Intermediate Similarity 0.7681 NPC471311
Intermediate Similarity 0.7681 NPC471313
Intermediate Similarity 0.7647 NPC290094
Intermediate Similarity 0.763 NPC265605
Intermediate Similarity 0.763 NPC48564
Intermediate Similarity 0.763 NPC182570
Intermediate Similarity 0.7594 NPC297486
Intermediate Similarity 0.7594 NPC240136
Intermediate Similarity 0.7594 NPC471402
Intermediate Similarity 0.7581 NPC83987
Intermediate Similarity 0.7554 NPC306397
Intermediate Similarity 0.7537 NPC91958
Intermediate Similarity 0.7482 NPC169625
Intermediate Similarity 0.7482 NPC202957
Intermediate Similarity 0.7465 NPC256893
Intermediate Similarity 0.7465 NPC324611
Intermediate Similarity 0.7429 NPC165370
Intermediate Similarity 0.7429 NPC212125
Intermediate Similarity 0.7407 NPC143603
Intermediate Similarity 0.7379 NPC29702
Intermediate Similarity 0.7376 NPC471589
Intermediate Similarity 0.7338 NPC476322
Intermediate Similarity 0.7273 NPC282398
Intermediate Similarity 0.7273 NPC315320
Intermediate Similarity 0.7231 NPC231655
Intermediate Similarity 0.7211 NPC65408
Intermediate Similarity 0.7211 NPC471312
Intermediate Similarity 0.7172 NPC330326
Intermediate Similarity 0.7152 NPC471323
Intermediate Similarity 0.7143 NPC46358
Intermediate Similarity 0.7115 NPC209362
Intermediate Similarity 0.7113 NPC135488
Intermediate Similarity 0.7083 NPC476131
Intermediate Similarity 0.7071 NPC329825
Intermediate Similarity 0.7055 NPC322488
Intermediate Similarity 0.7034 NPC69914
Intermediate Similarity 0.7025 NPC213914
Intermediate Similarity 0.7025 NPC138018
Intermediate Similarity 0.7013 NPC105811
Remote Similarity 0.6993 NPC467188
Remote Similarity 0.698 NPC105127
Remote Similarity 0.6978 NPC11863
Remote Similarity 0.6974 NPC190296
Remote Similarity 0.695 NPC56856
Remote Similarity 0.6948 NPC143872
Remote Similarity 0.6913 NPC96102
Remote Similarity 0.6912 NPC473901
Remote Similarity 0.6908 NPC476454
Remote Similarity 0.6894 NPC225018
Remote Similarity 0.6887 NPC110126
Remote Similarity 0.6883 NPC314372
Remote Similarity 0.6883 NPC159856
Remote Similarity 0.6871 NPC49217
Remote Similarity 0.6871 NPC82295
Remote Similarity 0.6867 NPC84911
Remote Similarity 0.6842 NPC279081
Remote Similarity 0.6821 NPC104049
Remote Similarity 0.6813 NPC469762
Remote Similarity 0.6813 NPC212742
Remote Similarity 0.68 NPC29886
Remote Similarity 0.68 NPC328029
Remote Similarity 0.68 NPC261195
Remote Similarity 0.6795 NPC477974
Remote Similarity 0.6792 NPC263455
Remote Similarity 0.679 NPC71079
Remote Similarity 0.6781 NPC313823
Remote Similarity 0.6776 NPC73767
Remote Similarity 0.6774 NPC285731
Remote Similarity 0.6772 NPC70406
Remote Similarity 0.6755 NPC114310
Remote Similarity 0.6755 NPC314102
Remote Similarity 0.6755 NPC251722
Remote Similarity 0.675 NPC469785
Remote Similarity 0.6748 NPC474217
Remote Similarity 0.6732 NPC469783
Remote Similarity 0.6732 NPC469784
Remote Similarity 0.6732 NPC469780
Remote Similarity 0.6732 NPC469768
Remote Similarity 0.6732 NPC469761
Remote Similarity 0.6732 NPC469779
Remote Similarity 0.6732 NPC469767
Remote Similarity 0.6732 NPC230002
Remote Similarity 0.6731 NPC63545
Remote Similarity 0.673 NPC251391
Remote Similarity 0.673 NPC107287
Remote Similarity 0.6728 NPC470204
Remote Similarity 0.6728 NPC122141
Remote Similarity 0.6727 NPC319456
Remote Similarity 0.6709 NPC24678
Remote Similarity 0.6709 NPC105818
Remote Similarity 0.6708 NPC236711
Remote Similarity 0.6707 NPC85918
Remote Similarity 0.669 NPC151489
Remote Similarity 0.6688 NPC471957
Remote Similarity 0.6688 NPC179787
Remote Similarity 0.6688 NPC469766
Remote Similarity 0.6688 NPC469811
Remote Similarity 0.6688 NPC201380
Remote Similarity 0.6687 NPC470203
Remote Similarity 0.6687 NPC229055
Remote Similarity 0.6667 NPC32002
Remote Similarity 0.6667 NPC278366
Remote Similarity 0.6667 NPC54988
Remote Similarity 0.6667 NPC315348
Remote Similarity 0.6667 NPC127730
Remote Similarity 0.6667 NPC317054
Remote Similarity 0.6667 NPC316811
Remote Similarity 0.6646 NPC469813
Remote Similarity 0.6646 NPC311276
Remote Similarity 0.6646 NPC162268
Remote Similarity 0.6646 NPC78375
Remote Similarity 0.6646 NPC476446
Remote Similarity 0.6646 NPC321911
Remote Similarity 0.6646 NPC74357
Remote Similarity 0.6645 NPC125746
Remote Similarity 0.6645 NPC150259
Remote Similarity 0.6626 NPC279918
Remote Similarity 0.6625 NPC73952
Remote Similarity 0.6625 NPC469765
Remote Similarity 0.6625 NPC259644
Remote Similarity 0.6625 NPC469760
Remote Similarity 0.6625 NPC469786
Remote Similarity 0.6625 NPC469763
Remote Similarity 0.6625 NPC25008
Remote Similarity 0.6625 NPC138842
Remote Similarity 0.6606 NPC41333
Remote Similarity 0.6605 NPC469897
Remote Similarity 0.6604 NPC313889
Remote Similarity 0.6603 NPC230085
Remote Similarity 0.6603 NPC159630
Remote Similarity 0.6601 NPC169433
Remote Similarity 0.6585 NPC282231
Remote Similarity 0.6584 NPC75540
Remote Similarity 0.6584 NPC80597
Remote Similarity 0.6584 NPC212376
Remote Similarity 0.6584 NPC477815
Remote Similarity 0.6584 NPC211572
Remote Similarity 0.6584 NPC70922
Remote Similarity 0.6582 NPC470111
Remote Similarity 0.6582 NPC112741
Remote Similarity 0.6566 NPC34300
Remote Similarity 0.6566 NPC160105
Remote Similarity 0.6564 NPC230869
Remote Similarity 0.6562 NPC470233
Remote Similarity 0.6562 NPC216713
Remote Similarity 0.6561 NPC86288
Remote Similarity 0.6561 NPC167400
Remote Similarity 0.6548 NPC470498
Remote Similarity 0.6545 NPC478184
Remote Similarity 0.6545 NPC40779
Remote Similarity 0.6543 NPC476464
Remote Similarity 0.6541 NPC123906
Remote Similarity 0.6533 NPC174421
Remote Similarity 0.6522 NPC200214
Remote Similarity 0.6522 NPC312860
Remote Similarity 0.6522 NPC325903
Remote Similarity 0.6519 NPC288838
Remote Similarity 0.6506 NPC477975
Remote Similarity 0.6489 NPC213774
Remote Similarity 0.6481 NPC120070
Remote Similarity 0.6467 NPC474561
Remote Similarity 0.6467 NPC49954
Remote Similarity 0.6463 NPC135141
Remote Similarity 0.6463 NPC92796
Remote Similarity 0.646 NPC472260
Remote Similarity 0.6456 NPC204141
Remote Similarity 0.6453 NPC265710
Remote Similarity 0.645 NPC89562
Remote Similarity 0.6446 NPC102423
Remote Similarity 0.6429 NPC472288
Remote Similarity 0.6429 NPC63751
Remote Similarity 0.6424 NPC131718
Remote Similarity 0.6416 NPC16659
Remote Similarity 0.6412 NPC314603
Remote Similarity 0.6412 NPC313730
Remote Similarity 0.6408 NPC148140
Remote Similarity 0.6407 NPC280864
Remote Similarity 0.6407 NPC17751
Remote Similarity 0.6407 NPC471178
Remote Similarity 0.6405 NPC23215
Remote Similarity 0.6405 NPC198988
Remote Similarity 0.6402 NPC129721
Remote Similarity 0.6398 NPC473878
Remote Similarity 0.6398 NPC40070
Remote Similarity 0.6398 NPC53947
Remote Similarity 0.6395 NPC240088

Drug Structure

External Identifiers

TTD   DIB013206
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  235.07
ALogP  -0.5569
MLogP  1.57
XLogP  0.936
HDA  4
HBD  1
Rotatable Bonds  6
TPSA  116.12
RO5 Violation  0