General Information of the Compound
Compound ID
CP0069941
Compound Name
(+/-)-N-(2,3-dihydro-1H-inden-1-yl)-4-oxospiro[chroman-2,4'-piperidine]-1'-carboxamide
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Structure
Formula
C23H24N2O3
Molecular Weight
376.456
Canonical SMILES
O=C(NC1CCc2ccccc12)N1CCC2(CC1)CC(=O)c1ccccc1O2
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InChI
InChI=1S/C23H24N2O3/c26-20-15-23(28-21-8-4-3-7-18(20)21)11-13-25(14-12-23)22(27)24-19-10-9-16-5-1-2-6-17(16)19/h1-8,19H,9-15H2,(H,24,27)
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InChIKey
MYJOBXPUJPRQLF-UHFFFAOYSA-N
Physicochemical Property
logP
3.8835
Rotatable Bonds
1
Heavy Atom Count
28
Polar Areas
58.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 44583236
ChEMBL ID
CHEMBL482845
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: PT01103, Bifunctional epoxide hydrolase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 30 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 20 nM