General Information of the Compound
Compound ID
CP0099174
Compound Name
4-[5-(4-Chloro-phenyl)-4-methyl-isoxazol-3-yl]-1-phenethyl-piperidine
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Synonyms
5-(4-Chlorophenyl)-4-methyl-3-(1-(2-phenylethyl)piperidin-4-yl)isoxazole
5-(4-chlorophenyl)-4-methyl-3-(1-phenethylpiperidin-4-yl)-1,2-oxazole
AC1L3203
BDBM50050476
BPBio1_001096
BRD-K13211965-001-01-4
BRD-K13211965-001-02-2
BRD-K13211965-003-01-0
Biomol-NT_000048
C5B89UM05U
CHEBI:92229
CHEMBL444309
Cmpepi-3
DTXSID0043894
GTPL3302
L 741,742
L 741742
L-741,742
L-741742
L016523
L741742
NCGC00024933-01
NCGC00024933-02
SCHEMBL1388774
Tocris-1004
UNII-C5B89UM05U
ZINC602172
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Structure
Formula
C23H25ClN2O
Molecular Weight
380.919
Canonical SMILES
Cc1c(noc1-c1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1
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InChI
InChI=1S/C23H25ClN2O/c1-17-22(25-27-23(17)20-7-9-21(24)10-8-20)19-12-15-26(16-13-19)14-11-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3
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InChIKey
QDMAKDIDFJTXEL-UHFFFAOYSA-N
CAS
156337-32-5
Physicochemical Property
logP
5.72552
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
29.27
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 133008
SID: 14877954
ChEMBL ID
CHEMBL444309
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 > 1700 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki > 1700 nM
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 = 770 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 770 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 480 nM
Protein ID: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 3.5 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2.5 nM
2 Ki = 3.5 nM
Clinical Information about the Compound
Drug 1 ( L-741742 )
Drug Name L-741742
Target(s)
Voltage-gated sodium channel alpha Nav1.3 (SCN3A)
Inhibitor
Dopamine D3 receptor (D3R)
Inhibitor
Dopamine D4 receptor (D4R)
Inhibitor