General Information of the Compound
Compound ID
CP0520768
Compound Name
6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
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Structure
Formula
C25H32BrNO5S
Molecular Weight
538.504
Canonical SMILES
COCCOc1cc(CC2CCN(CCc3ccc4OCCS(=O)(=O)c4c3)CC2)ccc1Br
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InChI
InChI=1S/C25H32BrNO5S/c1-30-12-13-31-24-17-21(2-4-22(24)26)16-20-7-10-27(11-8-20)9-6-19-3-5-23-25(18-19)33(28,29)15-14-32-23/h2-5,17-18,20H,6-16H2,1H3
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InChIKey
KXAODPVPVSUBMT-UHFFFAOYSA-N
Physicochemical Property
logP
4.1376
Rotatable Bonds
9
Heavy Atom Count
33
Polar Areas
65.07
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 145968390
ChEMBL ID
CHEMBL4227642
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 = 11.3 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2.59 nM
   TI
   LI
   LO
   TS