General Information of the Compound
Compound ID
CP0962217
Compound Name
SID49725135
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Structure
Formula
C12H8Cl2O4
Molecular Weight
287.098
Canonical SMILES
O=C(O)c1ccc(COc2ccc(Cl)cc2Cl)o1
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InChI
InChI=1S/C12H8Cl2O4/c13-7-1-3-10(9(14)5-7)17-6-8-2-4-11(18-8)12(15)16/h1-5H,6H2,(H,15,16)
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InChIKey
VSMPMYSNFPYXIY-UHFFFAOYSA-N
Physicochemical Property
logP
3.8636
Rotatable Bonds
4
Heavy Atom Count
18
Polar Areas
59.67
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
18

"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: 725872
SID: 15369408
ChEMBL ID
CHEMBL1500515
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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