General Information of the Compound
Compound ID
CP0456071
Compound Name
6-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydrochromen-4-one
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Structure
Formula
C27H35NO4
Molecular Weight
437.58
Canonical SMILES
COCCOc1cc(CC2CCN(CCc3ccc4OCCC(=O)c4c3)CC2)ccc1C
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InChI
InChI=1S/C27H35NO4/c1-20-3-4-23(19-27(20)32-16-15-30-2)17-22-8-12-28(13-9-22)11-7-21-5-6-26-24(18-21)25(29)10-14-31-26/h3-6,18-19,22H,7-17H2,1-2H3
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InChIKey
VBTJGVAETCYETH-UHFFFAOYSA-N
Physicochemical Property
logP
4.48262
Rotatable Bonds
9
Heavy Atom Count
32
Polar Areas
48
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 44182696
SID: 85177968
ChEMBL ID
CHEMBL4228775
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 7.72 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 45.3 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 5.25 nM
   TI
   LI
   LO
   TS