General Information of the Compound
Compound ID
CP0382790
Compound Name
N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(3-methoxyphenoxy)ethanamine
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Structure
Formula
C25H27NO4
Molecular Weight
405.494
Canonical SMILES
COc1cccc(OCCNCC2COC(O2)(c2ccccc2)c2ccccc2)c1
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InChI
InChI=1S/C25H27NO4/c1-27-22-13-8-14-23(17-22)28-16-15-26-18-24-19-29-25(30-24,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,17,24,26H,15-16,18-19H2,1H3
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InChIKey
WNJWFQHRCYRXOC-UHFFFAOYSA-N
Physicochemical Property
logP
3.9803
Rotatable Bonds
9
Heavy Atom Count
30
Polar Areas
48.95
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 46881443
ChEMBL ID
CHEMBL1077168
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 2.63 nM
   TI
   LI
   LO
   TS
Protein ID: PT01089, Alpha-1A adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 91.2 nM
   TI
   LI
   LO
   TS
Protein ID: PT01007, Alpha-1B adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 58.88 nM
   TI
   LI
   LO
   TS
Protein ID: PT01004, Alpha-1D adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 57.54 nM
   TI
   LI
   LO
   TS