Drug Information

Drug ID:  NPD7138
Drug Name:  KRN-5500
Molecular Formula:  C28H43N7O7
Canonical SMILES:  CCCCCCCCC/C=C/C=C/C(=NCC(=N[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)Nc1ncnc2c1nc[nH]2)[C@H](CO)O)O)O
Standard InCHI:  InChI=1S/C28H43N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h10-13,16-18,21,23-25,28,36-37,40-41H,2-9,14-15H2,1H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/b11-10+,13-12+/t18-,21+,23+,24+,25-,28-/m0/s1
Standard InCHIKey:  LQIPDFIUPOYMPR-BKYURJJWSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7138

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 1.0 NPC313514
High Similarity 0.883 NPC313897
Intermediate Similarity 0.7965 NPC239737
Intermediate Similarity 0.7647 NPC309832
Intermediate Similarity 0.7616 NPC150853
Intermediate Similarity 0.7588 NPC189068
Intermediate Similarity 0.7544 NPC219313
Intermediate Similarity 0.7529 NPC156461
Intermediate Similarity 0.7529 NPC107374
Intermediate Similarity 0.7529 NPC21448
Intermediate Similarity 0.7485 NPC164665
Intermediate Similarity 0.7442 NPC269827
Intermediate Similarity 0.7412 NPC229974
Intermediate Similarity 0.7386 NPC212551
Intermediate Similarity 0.7386 NPC302778
Intermediate Similarity 0.7303 NPC224076
Intermediate Similarity 0.7294 NPC317821
Intermediate Similarity 0.7294 NPC161659
Intermediate Similarity 0.7294 NPC209525
Intermediate Similarity 0.729 NPC160666
Intermediate Similarity 0.7283 NPC290959
Intermediate Similarity 0.7273 NPC85689
Intermediate Similarity 0.7273 NPC185991
Intermediate Similarity 0.7273 NPC211025
Intermediate Similarity 0.7247 NPC174802
Intermediate Similarity 0.7232 NPC472816
Intermediate Similarity 0.7232 NPC321814
Intermediate Similarity 0.7232 NPC207633
Intermediate Similarity 0.7225 NPC250178
Intermediate Similarity 0.7222 NPC195140
Intermediate Similarity 0.7214 NPC157821
Intermediate Similarity 0.7209 NPC314152
Intermediate Similarity 0.7209 NPC21461
Intermediate Similarity 0.7191 NPC130586
Intermediate Similarity 0.7191 NPC164952
Intermediate Similarity 0.7167 NPC226245
Intermediate Similarity 0.7164 NPC5802
Intermediate Similarity 0.7135 NPC24589
Intermediate Similarity 0.7114 NPC276373
Intermediate Similarity 0.7113 NPC78941
Intermediate Similarity 0.7113 NPC282458
Intermediate Similarity 0.7102 NPC121222
Intermediate Similarity 0.7083 NPC57279
Intermediate Similarity 0.7079 NPC161224
Intermediate Similarity 0.7072 NPC311197
Intermediate Similarity 0.7072 NPC316618
Intermediate Similarity 0.7072 NPC313754
Intermediate Similarity 0.7072 NPC54320
Intermediate Similarity 0.7044 NPC103388
Intermediate Similarity 0.7039 NPC328479
Intermediate Similarity 0.7017 NPC52238
Intermediate Similarity 0.7 NPC189261
Remote Similarity 0.6978 NPC93365
Remote Similarity 0.6973 NPC323091
Remote Similarity 0.6966 NPC136349
Remote Similarity 0.6947 NPC326529
Remote Similarity 0.6936 NPC129756
Remote Similarity 0.6911 NPC319100
Remote Similarity 0.6911 NPC324198
Remote Similarity 0.6898 NPC325906
Remote Similarity 0.6879 NPC33996
Remote Similarity 0.686 NPC320818
Remote Similarity 0.6845 NPC324484
Remote Similarity 0.6825 NPC326082
Remote Similarity 0.6809 NPC261595
Remote Similarity 0.6776 NPC472834
Remote Similarity 0.6772 NPC324033
Remote Similarity 0.6772 NPC321458
Remote Similarity 0.6758 NPC107160
Remote Similarity 0.6667 NPC61198
Remote Similarity 0.6633 NPC473585
Remote Similarity 0.6629 NPC74306
Remote Similarity 0.6629 NPC315642
Remote Similarity 0.6609 NPC262926
Remote Similarity 0.6556 NPC274384
Remote Similarity 0.6556 NPC89147
Remote Similarity 0.651 NPC168702
Remote Similarity 0.651 NPC125659
Remote Similarity 0.6504 NPC158055
Remote Similarity 0.65 NPC265111
Remote Similarity 0.6486 NPC321052
Remote Similarity 0.6457 NPC319221
Remote Similarity 0.6443 NPC222174
Remote Similarity 0.6438 NPC324815
Remote Similarity 0.6429 NPC232408
Remote Similarity 0.6429 NPC64705
Remote Similarity 0.6409 NPC251233
Remote Similarity 0.6409 NPC211820
Remote Similarity 0.6402 NPC150447
Remote Similarity 0.64 NPC324009
Remote Similarity 0.6389 NPC186619
Remote Similarity 0.6379 NPC246193
Remote Similarity 0.6374 NPC177169
Remote Similarity 0.6374 NPC317746
Remote Similarity 0.6368 NPC314774
Remote Similarity 0.6368 NPC315126
Remote Similarity 0.6319 NPC318590
Remote Similarity 0.6313 NPC30326
Remote Similarity 0.6302 NPC14590
Remote Similarity 0.6289 NPC33382
Remote Similarity 0.6278 NPC296437
Remote Similarity 0.6243 NPC470266
Remote Similarity 0.6196 NPC476521
Remote Similarity 0.6175 NPC476528
Remote Similarity 0.6175 NPC8590
Remote Similarity 0.6175 NPC476433
Remote Similarity 0.6141 NPC476522
Remote Similarity 0.6141 NPC474986
Remote Similarity 0.6141 NPC476520
Remote Similarity 0.6141 NPC476013
Remote Similarity 0.6129 NPC476408
Remote Similarity 0.6126 NPC238945
Remote Similarity 0.6126 NPC472833
Remote Similarity 0.6114 NPC208751
Remote Similarity 0.6102 NPC287876
Remote Similarity 0.6096 NPC476492
Remote Similarity 0.6082 NPC321393
Remote Similarity 0.6045 NPC14330
Remote Similarity 0.6031 NPC18308
Remote Similarity 0.6031 NPC472832
Remote Similarity 0.6011 NPC244700
Remote Similarity 0.6 NPC201900
Remote Similarity 0.6 NPC313504
Remote Similarity 0.5991 NPC89987
Remote Similarity 0.5988 NPC312187
Remote Similarity 0.5988 NPC327579
Remote Similarity 0.5988 NPC4837
Remote Similarity 0.5969 NPC473646
Remote Similarity 0.5965 NPC64216
Remote Similarity 0.5964 NPC50511
Remote Similarity 0.5947 NPC326694
Remote Similarity 0.5946 NPC471603
Remote Similarity 0.5932 NPC180462
Remote Similarity 0.5905 NPC69843
Remote Similarity 0.5895 NPC130570
Remote Similarity 0.5837 NPC71238
Remote Similarity 0.5833 NPC104011
Remote Similarity 0.5825 NPC469975
Remote Similarity 0.5808 NPC471506
Remote Similarity 0.5792 NPC171393
Remote Similarity 0.5792 NPC295452
Remote Similarity 0.5789 NPC313547
Remote Similarity 0.5783 NPC18335
Remote Similarity 0.578 NPC68938
Remote Similarity 0.5778 NPC282247
Remote Similarity 0.5767 NPC300139
Remote Similarity 0.5767 NPC233431
Remote Similarity 0.5765 NPC120070
Remote Similarity 0.5759 NPC54981
Remote Similarity 0.5759 NPC320968
Remote Similarity 0.5738 NPC471564
Remote Similarity 0.5714 NPC101676
Remote Similarity 0.5714 NPC217656
Remote Similarity 0.5709 NPC314882
Remote Similarity 0.5708 NPC54744
Remote Similarity 0.5706 NPC5707
Remote Similarity 0.5702 NPC115595
Remote Similarity 0.57 NPC141377
Remote Similarity 0.5684 NPC174020
Remote Similarity 0.5668 NPC476493
Remote Similarity 0.5663 NPC60537
Remote Similarity 0.5654 NPC327477
Remote Similarity 0.5652 NPC477119
Remote Similarity 0.5646 NPC314394
Remote Similarity 0.5642 NPC265576
Remote Similarity 0.5642 NPC248007
Remote Similarity 0.5641 NPC282531
Remote Similarity 0.564 NPC62510
Remote Similarity 0.5638 NPC286696
Remote Similarity 0.5638 NPC185903
Remote Similarity 0.5619 NPC139291
Remote Similarity 0.5619 NPC472108
Remote Similarity 0.5611 NPC476874
Remote Similarity 0.561 NPC89562
Remote Similarity 0.5604 NPC164845

Drug Structure

External Identifiers

TTD   DIB007149
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  589.32
ALogP  -4.3016
MLogP  3
XLogP  2.892
HDA  14
HBD  8
Rotatable Bonds  24
TPSA  221.82
RO5 Violation  3