General Information of the Compound
Compound ID
CP0906356
Compound Name
1-Phenyl-4-[4-(3-phenyl-isoxazol-5-yl)-butyl]-piperazine hydrochloride
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Structure
Formula
C23H28ClN3O
Molecular Weight
397.95
Canonical SMILES
Cl.c1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)cc1
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InChI
InChI=1S/C23H27N3O.ClH/c1-3-9-20(10-4-1)23-19-22(27-24-23)13-7-8-14-25-15-17-26(18-16-25)21-11-5-2-6-12-21;/h1-6,9-12,19H,7-8,13-18H2;1H
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InChIKey
BNTMSUGRWBICCC-UHFFFAOYSA-N
Physicochemical Property
logP
4.9083
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
32.51
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 45264109
ChEMBL ID
CHEMBL538474
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: 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 = 3366 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 18 nM
   TI
   LI
   LO
   TS
Protein ID: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 541 nM
   TI
   LI
   LO
   TS