General Information of the Compound
Compound ID
CP0541630
Compound Name
7-(4-Methoxybenzyloxy)-4-methyl-3-(4-methylpiperazin-1-yl)-2H-chromen-2-one
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Structure
Formula
C23H26N2O4
Molecular Weight
394.471
Canonical SMILES
COc1ccc(COc2ccc3c(C)c(N4CCN(C)CC4)c(=O)oc3c2)cc1
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InChI
InChI=1S/C23H26N2O4/c1-16-20-9-8-19(28-15-17-4-6-18(27-3)7-5-17)14-21(20)29-23(26)22(16)25-12-10-24(2)11-13-25/h4-9,14H,10-13,15H2,1-3H3
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InChIKey
ZAOPGMXFLFJFND-UHFFFAOYSA-N
Physicochemical Property
logP
3.44082
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
55.15
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 45104850
SID: 92123685
ChEMBL ID
CHEMBL602888
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: PT01508, C-C chemokine receptor type 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 7320 nM
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