General Information of the Compound
Compound ID
CP0958748
Compound Name
methyl 5-((2,4-dichlorophenoxy)methyl)isoxazole-3-carboxylate
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Structure
Formula
C12H9Cl2NO4
Molecular Weight
302.113
Canonical SMILES
COC(=O)c1cc(COc2ccc(Cl)cc2Cl)on1
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InChI
InChI=1S/C12H9Cl2NO4/c1-17-12(16)10-5-8(19-15-10)6-18-11-3-2-7(13)4-9(11)14/h2-5H,6H2,1H3
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InChIKey
ZHURYBMCZBBJNS-UHFFFAOYSA-N
Physicochemical Property
logP
3.347
Rotatable Bonds
4
Heavy Atom Count
19
Polar Areas
61.56
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
19

"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: 24225858
ChEMBL ID
CHEMBL4862041
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: PT06353, Mas-related G-protein coupled receptor member X4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1000 nM
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