General Information of the Compound
Compound ID
CP0858658
Compound Name
N-(4-(5-(3,4-dihydroxyphenyl)-3-oxopentyl)phenyl)benzamide
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Structure
Formula
C24H23NO4
Molecular Weight
389.451
Canonical SMILES
O=C(CCc1ccc(NC(=O)c2ccccc2)cc1)CCc1ccc(O)c(O)c1
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InChI
InChI=1S/C24H23NO4/c26-21(14-9-18-10-15-22(27)23(28)16-18)13-8-17-6-11-20(12-7-17)25-24(29)19-4-2-1-3-5-19/h1-7,10-12,15-16,27-28H,8-9,13-14H2,(H,25,29)
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InChIKey
WTUSJCDBAGTYLA-UHFFFAOYSA-N
Physicochemical Property
logP
4.4846
Rotatable Bonds
8
Heavy Atom Count
29
Polar Areas
86.63
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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: 129908196
ChEMBL ID
CHEMBL4073567
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: PT00903, C-C chemokine receptor type 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000599 TZM-bl Homo sapiens (Human)  1
1
EC50 = 22840 nM
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