General Information of the Compound
Compound ID
CP0493880
Compound Name
1-(3-Bromo-5-methyl-benzyloxymethyl)-2,2-diphenyl-ethylamine
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Structure
Formula
C23H24BrNO
Molecular Weight
410.355
Canonical SMILES
Cc1cc(Br)cc(COCC(N)C(c2ccccc2)c2ccccc2)c1
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InChI
InChI=1S/C23H24BrNO/c1-17-12-18(14-21(24)13-17)15-26-16-22(25)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-14,22-23H,15-16,25H2,1H3
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InChIKey
AOUOEYLYUIJTPB-UHFFFAOYSA-N
Physicochemical Property
logP
5.43352
Rotatable Bonds
7
Heavy Atom Count
26
Polar Areas
35.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
26

"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: 44299463
ChEMBL ID
CHEMBL56372
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 = 9.7 nM
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