General Information of the Compound
Compound ID
CP0035038
Compound Name
4-(3-(4-(methylsulfonyl)phenyl)-1,2,4-oxadiazol-5-yl)-N-(2-phenylcyclopropyl)piperidine-1-carboxamide
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Structure
Formula
C24H26N4O4S
Molecular Weight
466.563
Canonical SMILES
CS(=O)(=O)c1ccc(cc1)-c1noc(n1)C1CCN(CC1)C(=O)NC1CC1c1ccccc1
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InChI
InChI=1S/C24H26N4O4S/c1-33(30,31)19-9-7-17(8-10-19)22-26-23(32-27-22)18-11-13-28(14-12-18)24(29)25-21-15-20(21)16-5-3-2-4-6-16/h2-10,18,20-21H,11-15H2,1H3,(H,25,29)
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InChIKey
PPZAIZWNHZKGPM-UHFFFAOYSA-N
Physicochemical Property
logP
3.5852
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
105.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 45270778
ChEMBL ID
CHEMBL551058
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 = 11 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4 nM