General Information of the Compound
Compound ID
CP0879051
Compound Name
2-(Benzyloxycarbonyl)phenyl-2,2,6,6-tetramethylpiperidin-1-yloxyl-4-carboxylate
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Structure
Formula
C24H28NO5
Molecular Weight
410.49
Canonical SMILES
CC1(C)CC(C(=O)Oc2ccccc2C(=O)OCc2ccccc2)CC(C)(C)N1[O]
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InChI
InChI=1S/C24H28NO5/c1-23(2)14-18(15-24(3,4)25(23)28)21(26)30-20-13-9-8-12-19(20)22(27)29-16-17-10-6-5-7-11-17/h5-13,18H,14-16H2,1-4H3
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InChIKey
JVVCJNJKGZNYOX-UHFFFAOYSA-N
Physicochemical Property
logP
4.5637
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
75.74
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 145972232
ChEMBL ID
CHEMBL4177207
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: PT00901, Prostaglandin G/H synthase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  1
1
Activity = 0.056031 nM
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   LI
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