General Information of the Compound
Compound ID
CP0957197
Compound Name
SID50106266
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Synonyms
E-101
E-101 (infections)
E-101 (infections), Exoxemis
Glucose oxidase
Human myeloperoxidase, dimer
MPO enzyme system (hospital-acquiredl infections), Exoxemis
Myeloperoxidase
Myeloperoxidase + glucose oxidase (infections), Exoxemis
Myeloperoxidase formulations (nosocomial infections), Exoxemis
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Structure
Formula
C17H26Cl2N2O3
Molecular Weight
377.312
Canonical SMILES
CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCN(CC)C2)c1O.Cl
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InChI
InChI=1S/C17H25ClN2O3.ClH/c1-4-12-8-13(18)16(23-3)14(15(12)21)17(22)19-9-11-6-7-20(5-2)10-11;/h8,11,21H,4-7,9-10H2,1-3H3,(H,19,22);1H/t11-;/m0./s1
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InChIKey
RDZXYWICCLALQM-MERQFXBCSA-N
Physicochemical Property
logP
3.11
Rotatable Bonds
6
Heavy Atom Count
24
Polar Areas
61.8
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
24

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 11973707
ChEMBL ID
CHEMBL1570350
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06109, Geminin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 20596.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( E-101 )
Drug Name E-101
Company Exoxemis
Indication
Infectious disease
Phase 3
Target(s)
Myeloperoxidase (MPO)
 Target Info 
Modulator