General Information of the Compound
Compound ID
CP0446655
Compound Name
1-{8-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-4-phenyl-3,4-dihydro-2H-quinolin-1-yl}-ethanone
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Structure
Formula
C30H32N4OS
Molecular Weight
496.68
Canonical SMILES
CC(=O)N1CCC(c2ccccc2)c2cccc(CCN3CCN(CC3)c3nsc4ccccc34)c12
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InChI
InChI=1S/C30H32N4OS/c1-22(35)34-17-15-25(23-8-3-2-4-9-23)26-12-7-10-24(29(26)34)14-16-32-18-20-33(21-19-32)30-27-11-5-6-13-28(27)36-31-30/h2-13,25H,14-21H2,1H3
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InChIKey
VCDWPVFNXMVFOB-UHFFFAOYSA-N
Physicochemical Property
logP
5.5495
Rotatable Bonds
5
Heavy Atom Count
36
Polar Areas
39.68
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
36

"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: 44404423
ChEMBL ID
CHEMBL439680
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 = 2.15 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 = 12 nM
   TI
   LI
   LO
   TS