General Information of the Compound
Compound ID
CP0464560
Compound Name
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(diethylamino)ethylamino]-2-phenylacetamide
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Structure
Formula
C23H27F6N3O
Molecular Weight
475.477
Canonical SMILES
CCN(CC)CCNC(C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
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InChI
InChI=1S/C23H27F6N3O/c1-3-32(4-2)11-10-30-20(17-8-6-5-7-9-17)21(33)31-15-16-12-18(22(24,25)26)14-19(13-16)23(27,28)29/h5-9,12-14,20,30H,3-4,10-11,15H2,1-2H3,(H,31,33)
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InChIKey
XFBHKDFRWTZZIS-UHFFFAOYSA-N
Physicochemical Property
logP
5.0131
Rotatable Bonds
10
Heavy Atom Count
33
Polar Areas
44.37
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 44413310
ChEMBL ID
CHEMBL378517
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: PT01021, C-C chemokine receptor type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 678 nM
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