General Information of the Compound
Compound ID
CP0449656
Compound Name
1-Benzyloxymethyl-2,2-diphenyl-ethylamine
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Structure
Formula
C22H23NO
Molecular Weight
317.432
Canonical SMILES
NC(COCc1ccccc1)C(c1ccccc1)c1ccccc1
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InChI
InChI=1S/C22H23NO/c23-21(17-24-16-18-10-4-1-5-11-18)22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-22H,16-17,23H2
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InChIKey
QIPWNEBFOZSRLS-UHFFFAOYSA-N
Physicochemical Property
logP
4.3626
Rotatable Bonds
7
Heavy Atom Count
24
Polar Areas
35.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
24

"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: 44299298
ChEMBL ID
CHEMBL56176
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)  2
1
IC50 = 367 nM
   TI
   LI
   LO
   TS
2
IC50 = 400 nM
   TI
   LI
   LO
   TS