General Information of the Compound
Compound ID
CP0517554
Compound Name
4-(5,7-Dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-heptylpiperazine-1-carboxamide
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Structure
Formula
C22H31N3O5
Molecular Weight
417.506
Canonical SMILES
CCCCCCCNC(=O)N1CCN(CC1)c1c(C)c2c(O)cc(O)cc2oc1=O
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InChI
InChI=1S/C22H31N3O5/c1-3-4-5-6-7-8-23-22(29)25-11-9-24(10-12-25)20-15(2)19-17(27)13-16(26)14-18(19)30-21(20)28/h13-14,26-27H,3-12H2,1-2H3,(H,23,29)
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InChIKey
RSUWUITYKDIQHQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.31462
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
106.25
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 45104524
SID: 92123357
ChEMBL ID
CHEMBL600805
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 = 539 nM
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