General Information of the Compound
Compound ID
CP0508171
Compound Name
8-[2-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-ethyl]-4,6-dimethyl-3,4-dihydro-1H-quinolin-2-one
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Structure
Formula
C24H28N4O2
Molecular Weight
404.514
Canonical SMILES
CC1CC(=O)Nc2c(CCN3CCN(CC3)c3noc4ccccc34)cc(C)cc12
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InChI
InChI=1S/C24H28N4O2/c1-16-13-18(23-20(14-16)17(2)15-22(29)25-23)7-8-27-9-11-28(12-10-27)24-19-5-3-4-6-21(19)30-26-24/h3-6,13-14,17H,7-12,15H2,1-2H3,(H,25,29)
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InChIKey
ZCAJFFDMFGAKNN-UHFFFAOYSA-N
Physicochemical Property
logP
3.94662
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
61.61
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: 44404453
ChEMBL ID
CHEMBL198599
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
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
Ki = 0.28 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 35 nM
   TI
   LI
   LO
   TS