General Information of the Compound
Compound ID
CP0549095
Compound Name
(2Z)-6-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-benzofuran-3-one
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Structure
Formula
C16H11ClO4
Molecular Weight
302.713
Canonical SMILES
COc1cc(\C=C2/Oc3cc(Cl)ccc3C2=O)ccc1O
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InChI
InChI=1S/C16H11ClO4/c1-20-14-6-9(2-5-12(14)18)7-15-16(19)11-4-3-10(17)8-13(11)21-15/h2-8,18H,1H3/b15-7-
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InChIKey
SESMTCBRKIBPND-CHHVJCJISA-N
Physicochemical Property
logP
3.6704
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
55.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 145957162
ChEMBL ID
CHEMBL4160583
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: PT05494, Stromal cell-derived factor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 203 nM
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