General Information of the Compound
Compound ID
CP0515964
Compound Name
N-[(3,5-dichlorophenyl)methyl]-N-methyl-3,3-diphenylpropanamide
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Structure
Formula
C23H21Cl2NO
Molecular Weight
398.333
Canonical SMILES
CN(Cc1cc(Cl)cc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1
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InChI
InChI=1S/C23H21Cl2NO/c1-26(16-17-12-20(24)14-21(25)13-17)23(27)15-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,22H,15-16H2,1H3
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InChIKey
WSHWSZCIPVWMBU-UHFFFAOYSA-N
Physicochemical Property
logP
6.174
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
20.31
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Complexity
27

"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: 44287556
ChEMBL ID
CHEMBL288382
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 = 45 nM
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