General Information of the Compound
Compound ID
CP0379364
Compound Name
4-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid
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Structure
Formula
C26H31ClN2O4
Molecular Weight
470.997
Canonical SMILES
Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCC(O)=O)Cc2ccc(Cl)cc2)c1
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InChI
InChI=1S/C26H31ClN2O4/c1-18-13-19(2)15-21(14-18)16-23(30)29-12-10-26(29,3)25(33)28(11-4-5-24(31)32)17-20-6-8-22(27)9-7-20/h6-9,13-15H,4-5,10-12,16-17H2,1-3H3,(H,31,32)
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InChIKey
QMZPKFXBKKQXCI-UHFFFAOYSA-N
Physicochemical Property
logP
4.38394
Rotatable Bonds
9
Heavy Atom Count
33
Polar Areas
77.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
33

"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: 70556496
ChEMBL ID
CHEMBL3353523
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: PT04096, Free fatty acid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 179 nM
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