Drug Information

Drug ID:  NPD9242
Drug Name:  EB-1053
Molecular Formula:  C7H17NO7P2
Canonical SMILES:  OC(P(=O)(O)O)(P(=O)([O-])[O-])CCN1CCCC1
Standard InCHI:  InChI=1S/C7H17NO7P2/c9-7(16(10,11)12,17(13,14)15)3-6-8-4-1-2-5-8/h9H,1-6H2,(H2,10,11,12)(H2,13,14,15)/p-2
Standard InCHIKey:  PMXAPNNYCFBALB-UHFFFAOYSA-L
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9242

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 0.5918 NPC79954
Remote Similarity 0.5918 NPC314567
Remote Similarity 0.5625 NPC314838

Drug Structure

External Identifiers

TTD   DIB006919
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  287.03
ALogP  -3.3145
MLogP  1.13
XLogP  -3.521
HDA  8
HBD  3
Rotatable Bonds  10
TPSA  163.81
RO5 Violation  0