Drug Information

Drug ID:  NPD9426
Drug Name:  CEDO-8956
Molecular Formula:  C8H14N2O6
Canonical SMILES:  O=N(=O)OC[C@@H]1CC[C@H](CC1)CON(=O)=O
Standard InCHI:  InChI=1S/C8H14N2O6/c11-9(12)15-5-7-1-2-8(4-3-7)6-16-10(13)14/h7-8H,1-6H2/t7-,8-
Standard InCHIKey:  GRBYXDQVYWGOLM-ZKCHVHJHSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9426

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
Remote Similarity 0.6038 NPC307022
Remote Similarity 0.5957 NPC160261
Remote Similarity 0.5957 NPC469759
Remote Similarity 0.5897 NPC190117
Remote Similarity 0.5882 NPC84030
Remote Similarity 0.5882 NPC287550
Remote Similarity 0.5882 NPC176309
Remote Similarity 0.5882 NPC147343
Remote Similarity 0.5882 NPC198540
Remote Similarity 0.5882 NPC223468
Remote Similarity 0.587 NPC473568
Remote Similarity 0.587 NPC469714
Remote Similarity 0.587 NPC469712
Remote Similarity 0.5741 NPC291724
Remote Similarity 0.5741 NPC274261
Remote Similarity 0.5714 NPC474126
Remote Similarity 0.5714 NPC474125
Remote Similarity 0.5686 NPC77550
Remote Similarity 0.5686 NPC108441
Remote Similarity 0.5682 NPC283682
Remote Similarity 0.566 NPC224987
Remote Similarity 0.5652 NPC177022
Remote Similarity 0.56 NPC144891

Drug Structure

External Identifiers

TTD   DIB009339
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
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Drug Properties

Molecular Weight  234.09
ALogP  0.405
MLogP  1.46
XLogP  2.382
HDA  0
HBD  0
Rotatable Bonds  6
TPSA  110.1
RO5 Violation  0