General Information of the Compound
Compound ID
CP0406094
Compound Name
1-(3-chloro-5-oxospiro[benzo[b][1]benzoxepine-6,3'-cyclopentane]-1'-yl)piperidine-4-carboxylic acid
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Structure
Formula
C24H24ClNO4
Molecular Weight
425.912
Canonical SMILES
OC(=O)C1CCN(CC1)C1CCC2(C1)c1ccccc1Oc1ccc(Cl)cc1C2=O
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InChI
InChI=1S/C24H24ClNO4/c25-16-5-6-20-18(13-16)22(27)24(19-3-1-2-4-21(19)30-20)10-7-17(14-24)26-11-8-15(9-12-26)23(28)29/h1-6,13,15,17H,7-12,14H2,(H,28,29)
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InChIKey
OSWDQWCAAIWPDM-UHFFFAOYSA-N
Physicochemical Property
logP
4.9155
Rotatable Bonds
2
Heavy Atom Count
30
Polar Areas
66.84
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 49836740
SID: 103912454
ChEMBL ID
CHEMBL1277401
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 398.11 nM
   TI
   LI
   LO
   TS
Protein ID: PT01019, 5-hydroxytryptamine receptor 2B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y Homo sapiens (Human)  1
1
Ki > 1995.26 nM
   TI
   LI
   LO
   TS
Protein ID: PT01206, Histamine H1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 1000 nM
   TI
   LI
   LO
   TS