General Information of the Compound
Compound ID
CP0409086
Compound Name
N-[3-[(3,5-dimethylphenyl)methoxy]-1,1-diphenylpropan-2-yl]acetamide
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Structure
Formula
C26H29NO2
Molecular Weight
387.523
Canonical SMILES
CC(=O)NC(COCc1cc(C)cc(C)c1)C(c1ccccc1)c1ccccc1
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InChI
InChI=1S/C26H29NO2/c1-19-14-20(2)16-22(15-19)17-29-18-25(27-21(3)28)26(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,25-26H,17-18H2,1-3H3,(H,27,28)
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InChIKey
ADILVWNDEWPECX-UHFFFAOYSA-N
Physicochemical Property
logP
5.15684
Rotatable Bonds
8
Heavy Atom Count
29
Polar Areas
38.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 21753665
ChEMBL ID
CHEMBL59310
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: PT01410, Substance-P receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 21 nM
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