General Information of the Compound
Compound ID
CP0108609
Compound Name
4-(5-(1-(2-phenylcyclopropylcarbamoyl)piperidin-4-yl)-1,2,4-oxadiazol-3-yl)benzoic acid
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Structure
Formula
C24H24N4O4
Molecular Weight
432.48
Canonical SMILES
OC(=O)c1ccc(cc1)-c1noc(n1)C1CCN(CC1)C(=O)NC1CC1c1ccccc1
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InChI
InChI=1S/C24H24N4O4/c29-23(30)18-8-6-16(7-9-18)21-26-22(32-27-21)17-10-12-28(13-11-17)24(31)25-20-14-19(20)15-4-2-1-3-5-15/h1-9,17,19-20H,10-14H2,(H,25,31)(H,29,30)
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InChIKey
ACXQPBJHXILGLA-UHFFFAOYSA-N
Physicochemical Property
logP
3.8799
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
108.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 45268206
ChEMBL ID
CHEMBL559531
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: PT01103, Bifunctional epoxide hydrolase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 190 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5 nM