Drug Information

Drug ID:  NPD5684
Drug Name:  
Molecular Formula:  C23H30N6O6
Canonical SMILES:  CCN=C([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#CCC1CCC(CC1)C(=O)OC)nc2N)O
Standard InCHI:  InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12?,13?,16-,17+,18-,22+/m0/s1
Standard InCHIKey:  FLEVIENZILQUKB-DMJMAAGCSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5684

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 0.843 NPC290959
Intermediate Similarity 0.8222 NPC24589
Intermediate Similarity 0.8187 NPC78941
Intermediate Similarity 0.8187 NPC282458
Intermediate Similarity 0.8061 NPC189068
Intermediate Similarity 0.8034 NPC313897
Intermediate Similarity 0.8012 NPC219313
Intermediate Similarity 0.8012 NPC309832
Intermediate Similarity 0.8 NPC21448
Intermediate Similarity 0.8 NPC156461
Intermediate Similarity 0.8 NPC107374
Intermediate Similarity 0.7952 NPC164665
Intermediate Similarity 0.7904 NPC269827
Intermediate Similarity 0.7879 NPC229974
Intermediate Similarity 0.7803 NPC239737
Intermediate Similarity 0.7772 NPC276373
Intermediate Similarity 0.7758 NPC317821
Intermediate Similarity 0.7758 NPC209525
Intermediate Similarity 0.7758 NPC161659
Intermediate Similarity 0.7733 NPC302778
Intermediate Similarity 0.7733 NPC212551
Intermediate Similarity 0.7732 NPC5802
Intermediate Similarity 0.7719 NPC185991
Intermediate Similarity 0.7719 NPC85689
Intermediate Similarity 0.7719 NPC211025
Intermediate Similarity 0.7697 NPC129756
Intermediate Similarity 0.7697 NPC325906
Intermediate Similarity 0.7692 NPC157821
Intermediate Similarity 0.7688 NPC174802
Intermediate Similarity 0.7674 NPC321814
Intermediate Similarity 0.7674 NPC472816
Intermediate Similarity 0.7665 NPC314152
Intermediate Similarity 0.7644 NPC224076
Intermediate Similarity 0.764 NPC324484
Intermediate Similarity 0.763 NPC164952
Intermediate Similarity 0.763 NPC130586
Intermediate Similarity 0.76 NPC93365
Intermediate Similarity 0.76 NPC226245
Intermediate Similarity 0.7596 NPC189261
Intermediate Similarity 0.7572 NPC207633
Intermediate Similarity 0.7544 NPC121222
Intermediate Similarity 0.7514 NPC161224
Intermediate Similarity 0.75 NPC316618
Intermediate Similarity 0.7486 NPC323091
Intermediate Similarity 0.7425 NPC33996
Intermediate Similarity 0.7401 NPC311197
Intermediate Similarity 0.7401 NPC313754
Intermediate Similarity 0.7401 NPC54320
Intermediate Similarity 0.7399 NPC136349
Intermediate Similarity 0.7356 NPC150853
Intermediate Similarity 0.7345 NPC52238
Intermediate Similarity 0.7273 NPC328479
Intermediate Similarity 0.7263 NPC195140
Intermediate Similarity 0.7258 NPC326529
Intermediate Similarity 0.7219 NPC319100
Intermediate Similarity 0.7219 NPC324198
Intermediate Similarity 0.7202 NPC320818
Intermediate Similarity 0.715 NPC313514
Intermediate Similarity 0.7135 NPC326082
Intermediate Similarity 0.712 NPC261595
Intermediate Similarity 0.7081 NPC324033
Intermediate Similarity 0.7081 NPC321458
Intermediate Similarity 0.7037 NPC164845
Remote Similarity 0.6983 NPC321052
Remote Similarity 0.6802 NPC61198
Remote Similarity 0.6744 NPC262926
Remote Similarity 0.6721 NPC472834
Remote Similarity 0.6685 NPC89147
Remote Similarity 0.6685 NPC274384
Remote Similarity 0.6667 NPC472832
Remote Similarity 0.6667 NPC18308
Remote Similarity 0.6629 NPC30326
Remote Similarity 0.6622 NPC160666
Remote Similarity 0.662 NPC250178
Remote Similarity 0.6595 NPC472833
Remote Similarity 0.6593 NPC326694
Remote Similarity 0.659 NPC319221
Remote Similarity 0.6573 NPC315642
Remote Similarity 0.6573 NPC74306
Remote Similarity 0.6556 NPC64705
Remote Similarity 0.6556 NPC232408
Remote Similarity 0.6536 NPC211820
Remote Similarity 0.6536 NPC251233
Remote Similarity 0.6532 NPC324009
Remote Similarity 0.6517 NPC186619
Remote Similarity 0.65 NPC317746
Remote Similarity 0.65 NPC177169
Remote Similarity 0.6497 NPC473585
Remote Similarity 0.646 NPC158055
Remote Similarity 0.6458 NPC125659
Remote Similarity 0.6458 NPC168702
Remote Similarity 0.645 NPC265111
Remote Similarity 0.6444 NPC318590
Remote Similarity 0.6421 NPC14590
Remote Similarity 0.6406 NPC33382
Remote Similarity 0.6354 NPC217656
Remote Similarity 0.6319 NPC89139
Remote Similarity 0.6308 NPC222174
Remote Similarity 0.6256 NPC21461
Remote Similarity 0.6229 NPC246193
Remote Similarity 0.6222 NPC296437
Remote Similarity 0.6216 NPC244700
Remote Similarity 0.6175 NPC476522
Remote Similarity 0.6175 NPC476013
Remote Similarity 0.6175 NPC474986
Remote Similarity 0.6141 NPC476521
Remote Similarity 0.6123 NPC107160
Remote Similarity 0.6121 NPC103388
Remote Similarity 0.612 NPC476528
Remote Similarity 0.612 NPC476433
Remote Similarity 0.6114 NPC321393
Remote Similarity 0.6099 NPC470266
Remote Similarity 0.6087 NPC476520
Remote Similarity 0.6075 NPC476408
Remote Similarity 0.6028 NPC54537
Remote Similarity 0.5952 NPC313504
Remote Similarity 0.593 NPC327579
Remote Similarity 0.5889 NPC57279
Remote Similarity 0.5869 NPC300139
Remote Similarity 0.5869 NPC233431
Remote Similarity 0.5833 NPC473646
Remote Similarity 0.583 NPC150447
Remote Similarity 0.5812 NPC89987
Remote Similarity 0.5796 NPC238945
Remote Similarity 0.5778 NPC104011
Remote Similarity 0.5763 NPC248007
Remote Similarity 0.5762 NPC527
Remote Similarity 0.5762 NPC133782
Remote Similarity 0.5762 NPC144474
Remote Similarity 0.5742 NPC101676
Remote Similarity 0.5723 NPC476564
Remote Similarity 0.5664 NPC54744
Remote Similarity 0.5647 NPC64216
Remote Similarity 0.5636 NPC174114
Remote Similarity 0.5636 NPC87981
Remote Similarity 0.5615 NPC210947

Drug Structure

External Identifiers

TTD   DNCL001912
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9805430
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  486.22
ALogP  -0.3958
MLogP  2.67
XLogP  1.449
HDA  12
HBD  4
Rotatable Bonds  12
TPSA  178.2
RO5 Violation  1