Drug Information

Drug ID:  NPD4838
Drug Name:  
Molecular Formula:  C21H43N5O7
Canonical SMILES:  CN[C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N)N)C
Standard InCHI:  InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1
Standard InCHIKey:  CEAZRRDELHUEMR-CAMVTXANSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4838

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 NPC56298
High Similarity 1.0 NPC471628
High Similarity 0.9167 NPC315036
High Similarity 0.8602 NPC43850
High Similarity 0.8602 NPC477060
High Similarity 0.8602 NPC314007
High Similarity 0.8602 NPC123746
High Similarity 0.8602 NPC314408
Intermediate Similarity 0.8421 NPC195969
Intermediate Similarity 0.8421 NPC176381
Intermediate Similarity 0.8318 NPC241597
Intermediate Similarity 0.8261 NPC263058
Intermediate Similarity 0.8211 NPC214376
Intermediate Similarity 0.8208 NPC121479
Intermediate Similarity 0.8208 NPC57436
Intermediate Similarity 0.8182 NPC330590
Intermediate Similarity 0.8163 NPC315334
Intermediate Similarity 0.8152 NPC315969
Intermediate Similarity 0.8105 NPC313552
Intermediate Similarity 0.7981 NPC221148
Intermediate Similarity 0.7732 NPC306838
Intermediate Similarity 0.7653 NPC470282
Intermediate Similarity 0.7579 NPC271772
Intermediate Similarity 0.7579 NPC36927
Intermediate Similarity 0.7553 NPC318258
Intermediate Similarity 0.7436 NPC94319
Intermediate Similarity 0.7368 NPC70574
Intermediate Similarity 0.732 NPC165119
Intermediate Similarity 0.7292 NPC471420
Intermediate Similarity 0.7263 NPC98750
Intermediate Similarity 0.7083 NPC150557
Intermediate Similarity 0.7059 NPC470284
Intermediate Similarity 0.701 NPC100204
Intermediate Similarity 0.701 NPC83248
Intermediate Similarity 0.7 NPC20035
Remote Similarity 0.6907 NPC316807
Remote Similarity 0.6748 NPC75839
Remote Similarity 0.6748 NPC68327
Remote Similarity 0.6729 NPC470283
Remote Similarity 0.6721 NPC139857
Remote Similarity 0.6667 NPC317534
Remote Similarity 0.663 NPC291650
Remote Similarity 0.663 NPC322801
Remote Similarity 0.663 NPC129100
Remote Similarity 0.6542 NPC328646
Remote Similarity 0.6542 NPC270005
Remote Similarity 0.6542 NPC208537
Remote Similarity 0.6526 NPC476696
Remote Similarity 0.6526 NPC476694
Remote Similarity 0.6526 NPC476695
Remote Similarity 0.6525 NPC314306
Remote Similarity 0.6505 NPC476523
Remote Similarity 0.6505 NPC192025
Remote Similarity 0.6505 NPC125253
Remote Similarity 0.6505 NPC253975
Remote Similarity 0.65 NPC313813
Remote Similarity 0.6442 NPC83839
Remote Similarity 0.6364 NPC313762
Remote Similarity 0.6316 NPC268922
Remote Similarity 0.6263 NPC244539
Remote Similarity 0.625 NPC327486
Remote Similarity 0.625 NPC223174
Remote Similarity 0.625 NPC327753
Remote Similarity 0.6239 NPC59589
Remote Similarity 0.6211 NPC471418
Remote Similarity 0.6174 NPC227622
Remote Similarity 0.617 NPC286851
Remote Similarity 0.617 NPC303798
Remote Similarity 0.6139 NPC314968
Remote Similarity 0.6139 NPC314772
Remote Similarity 0.6136 NPC262050
Remote Similarity 0.6122 NPC474468
Remote Similarity 0.6087 NPC42320
Remote Similarity 0.6087 NPC188453
Remote Similarity 0.6082 NPC475694
Remote Similarity 0.6082 NPC473710
Remote Similarity 0.6068 NPC189854
Remote Similarity 0.6068 NPC92874
Remote Similarity 0.6068 NPC166242
Remote Similarity 0.6068 NPC62845
Remote Similarity 0.6068 NPC322449
Remote Similarity 0.6064 NPC471892
Remote Similarity 0.6064 NPC223386
Remote Similarity 0.6064 NPC471780
Remote Similarity 0.6064 NPC75435
Remote Similarity 0.6064 NPC142290
Remote Similarity 0.6064 NPC198341
Remote Similarity 0.6031 NPC476967
Remote Similarity 0.602 NPC285014
Remote Similarity 0.602 NPC137554
Remote Similarity 0.602 NPC28959
Remote Similarity 0.602 NPC299603
Remote Similarity 0.602 NPC255535
Remote Similarity 0.6017 NPC10897
Remote Similarity 0.6017 NPC325900
Remote Similarity 0.6 NPC297058
Remote Similarity 0.6 NPC315980
Remote Similarity 0.5983 NPC314398
Remote Similarity 0.5983 NPC239705
Remote Similarity 0.5983 NPC314413
Remote Similarity 0.5983 NPC55336
Remote Similarity 0.5966 NPC137453
Remote Similarity 0.5966 NPC315426
Remote Similarity 0.5882 NPC475918
Remote Similarity 0.5877 NPC313821
Remote Similarity 0.5862 NPC206711
Remote Similarity 0.5862 NPC255175
Remote Similarity 0.5862 NPC271207
Remote Similarity 0.5862 NPC225978
Remote Similarity 0.5851 NPC218150
Remote Similarity 0.5851 NPC69669
Remote Similarity 0.5851 NPC306462
Remote Similarity 0.5851 NPC2432
Remote Similarity 0.5851 NPC150680
Remote Similarity 0.5851 NPC22774
Remote Similarity 0.5846 NPC296686
Remote Similarity 0.5833 NPC77191
Remote Similarity 0.5833 NPC116377
Remote Similarity 0.5833 NPC101746
Remote Similarity 0.5833 NPC319537
Remote Similarity 0.5833 NPC473952
Remote Similarity 0.5833 NPC313272
Remote Similarity 0.5833 NPC69798
Remote Similarity 0.5794 NPC221196
Remote Similarity 0.5794 NPC39485
Remote Similarity 0.5789 NPC163134
Remote Similarity 0.5789 NPC471419
Remote Similarity 0.5784 NPC477002
Remote Similarity 0.5776 NPC315170
Remote Similarity 0.5773 NPC477751
Remote Similarity 0.5773 NPC477752
Remote Similarity 0.5773 NPC477756
Remote Similarity 0.5773 NPC477764
Remote Similarity 0.5755 NPC81006
Remote Similarity 0.5739 NPC189629
Remote Similarity 0.5729 NPC474928
Remote Similarity 0.5714 NPC477758
Remote Similarity 0.5714 NPC477760
Remote Similarity 0.5714 NPC477761
Remote Similarity 0.5714 NPC477759
Remote Similarity 0.5714 NPC477754
Remote Similarity 0.5701 NPC93630
Remote Similarity 0.5684 NPC17455
Remote Similarity 0.5664 NPC475603
Remote Similarity 0.5664 NPC61894
Remote Similarity 0.5659 NPC96080
Remote Similarity 0.5659 NPC208118
Remote Similarity 0.5659 NPC99905
Remote Similarity 0.563 NPC477198
Remote Similarity 0.5625 NPC475887
Remote Similarity 0.5607 NPC149908
Remote Similarity 0.5607 NPC31313
Remote Similarity 0.5607 NPC288415
Remote Similarity 0.5607 NPC45906

Drug Structure

External Identifiers

TTD   DAP001388
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6419933
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  477.32
ALogP  -5.7693
MLogP  2.45
XLogP  -2.88
HDA  12
HBD  8
Rotatable Bonds  17
TPSA  199.73
RO5 Violation  2