Drug Information

Drug ID:  NPD2700
Drug Name:  
Molecular Formula:  C17H35N5O6
Canonical SMILES:  COC1C(O)C(N)C(C(C1N(C(=O)CN)C)O)OC1OC(CCC1N)C(N)C
Standard InCHI:  InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3
Standard InCHIKey:  BIDUPMYXGFNAEJ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2700

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 0.7736 NPC56298
Intermediate Similarity 0.7736 NPC315036
Intermediate Similarity 0.7736 NPC471628
Intermediate Similarity 0.7374 NPC263058
Intermediate Similarity 0.7364 NPC221148
Intermediate Similarity 0.7353 NPC214376
Intermediate Similarity 0.7353 NPC43850
Intermediate Similarity 0.7353 NPC314408
Intermediate Similarity 0.7353 NPC477060
Intermediate Similarity 0.7353 NPC123746
Intermediate Similarity 0.7353 NPC314007
Intermediate Similarity 0.7273 NPC315969
Intermediate Similarity 0.7255 NPC306838
Intermediate Similarity 0.7255 NPC313552
Intermediate Similarity 0.7212 NPC176381
Intermediate Similarity 0.7212 NPC195969
Intermediate Similarity 0.7172 NPC471420
Intermediate Similarity 0.713 NPC121479
Intermediate Similarity 0.713 NPC57436
Intermediate Similarity 0.71 NPC271772
Intermediate Similarity 0.71 NPC36927
Intermediate Similarity 0.7037 NPC330590
Intermediate Similarity 0.703 NPC165119
Intermediate Similarity 0.7009 NPC315334
Remote Similarity 0.697 NPC150557
Remote Similarity 0.69 NPC70574
Remote Similarity 0.69 NPC318258
Remote Similarity 0.68 NPC98750
Remote Similarity 0.6774 NPC94319
Remote Similarity 0.6759 NPC328646
Remote Similarity 0.6733 NPC100204
Remote Similarity 0.6733 NPC83248
Remote Similarity 0.6698 NPC470282
Remote Similarity 0.6667 NPC241597
Remote Similarity 0.6571 NPC125253
Remote Similarity 0.6571 NPC192025
Remote Similarity 0.6571 NPC253975
Remote Similarity 0.6509 NPC83839
Remote Similarity 0.6471 NPC316807
Remote Similarity 0.6455 NPC270005
Remote Similarity 0.6455 NPC208537
Remote Similarity 0.6354 NPC322801
Remote Similarity 0.6354 NPC129100
Remote Similarity 0.6354 NPC291650
Remote Similarity 0.629 NPC313813
Remote Similarity 0.627 NPC477237
Remote Similarity 0.6263 NPC476696
Remote Similarity 0.6263 NPC476694
Remote Similarity 0.6263 NPC476695
Remote Similarity 0.625 NPC20035
Remote Similarity 0.6195 NPC470283
Remote Similarity 0.6182 NPC470284
Remote Similarity 0.6172 NPC477238
Remote Similarity 0.6061 NPC268922
Remote Similarity 0.6 NPC322449
Remote Similarity 0.6 NPC327753
Remote Similarity 0.6 NPC327486
Remote Similarity 0.6 NPC189854
Remote Similarity 0.6 NPC62845
Remote Similarity 0.6 NPC166242
Remote Similarity 0.6 NPC223174
Remote Similarity 0.6 NPC92874
Remote Similarity 0.596 NPC471418
Remote Similarity 0.595 NPC325900
Remote Similarity 0.595 NPC10897
Remote Similarity 0.5933 NPC316244
Remote Similarity 0.592 NPC314306
Remote Similarity 0.5918 NPC303798
Remote Similarity 0.5918 NPC286851
Remote Similarity 0.5917 NPC239705
Remote Similarity 0.5917 NPC314413
Remote Similarity 0.5917 NPC314398
Remote Similarity 0.5909 NPC469363
Remote Similarity 0.5905 NPC314968
Remote Similarity 0.5905 NPC314772
Remote Similarity 0.5902 NPC317534
Remote Similarity 0.5893 NPC275715
Remote Similarity 0.5882 NPC42320
Remote Similarity 0.5882 NPC474468
Remote Similarity 0.5882 NPC188453
Remote Similarity 0.5878 NPC139857
Remote Similarity 0.5876 NPC471419
Remote Similarity 0.5876 NPC163134
Remote Similarity 0.5842 NPC475694
Remote Similarity 0.5842 NPC473710
Remote Similarity 0.5827 NPC259586
Remote Similarity 0.582 NPC475918
Remote Similarity 0.5818 NPC476523
Remote Similarity 0.5816 NPC471780
Remote Similarity 0.5816 NPC223386
Remote Similarity 0.5816 NPC471892
Remote Similarity 0.5816 NPC75435
Remote Similarity 0.5816 NPC142290
Remote Similarity 0.5816 NPC198341
Remote Similarity 0.5784 NPC255535
Remote Similarity 0.5784 NPC299603
Remote Similarity 0.5784 NPC285014
Remote Similarity 0.5784 NPC28959
Remote Similarity 0.5784 NPC137554
Remote Similarity 0.5781 NPC222481
Remote Similarity 0.5781 NPC470621
Remote Similarity 0.5762 NPC477398
Remote Similarity 0.5758 NPC315980
Remote Similarity 0.5735 NPC313962
Remote Similarity 0.5725 NPC262050
Remote Similarity 0.5702 NPC227622
Remote Similarity 0.5693 NPC313657
Remote Similarity 0.5678 NPC313821
Remote Similarity 0.5672 NPC68327
Remote Similarity 0.5672 NPC75839
Remote Similarity 0.5645 NPC59589
Remote Similarity 0.5644 NPC34291
Remote Similarity 0.5644 NPC171850
Remote Similarity 0.5644 NPC126664
Remote Similarity 0.5625 NPC471202
Remote Similarity 0.5625 NPC63191
Remote Similarity 0.562 NPC476967
Remote Similarity 0.5612 NPC22774
Remote Similarity 0.5612 NPC306462
Remote Similarity 0.5612 NPC2432
Remote Similarity 0.5612 NPC69669
Remote Similarity 0.5612 NPC150680
Remote Similarity 0.5612 NPC218150
Remote Similarity 0.56 NPC473952
Remote Similarity 0.56 NPC77191
Remote Similarity 0.56 NPC116377
Remote Similarity 0.56 NPC69798
Remote Similarity 0.56 NPC101746

Drug Structure

External Identifiers

TTD   DNAP001550
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   2248
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  405.26
ALogP  -5.8606
MLogP  2.12
XLogP  -3.913
HDA  11
HBD  6
Rotatable Bonds  16
TPSA  192.54
RO5 Violation  2