General Information of the Compound
Compound ID
CP0402202
Compound Name
N-[1-(3,5-dimethylbenzoyl)cyclohexyl]-2-ethyl-3-methoxybenzamide
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Structure
Formula
C25H31NO3
Molecular Weight
393.527
Canonical SMILES
CCc1c(OC)cccc1C(=O)NC1(CCCCC1)C(=O)c1cc(C)cc(C)c1
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InChI
InChI=1S/C25H31NO3/c1-5-20-21(10-9-11-22(20)29-4)24(28)26-25(12-7-6-8-13-25)23(27)19-15-17(2)14-18(3)16-19/h9-11,14-16H,5-8,12-13H2,1-4H3,(H,26,28)
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InChIKey
CNNCQHZKPJFYFD-UHFFFAOYSA-N
Physicochemical Property
logP
5.19004
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
55.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 44298557
ChEMBL ID
CHEMBL59044
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: PT00618, Ecdysone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 1250 nM
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Protein ID: PT06098, Ecdysone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 1810 nM
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