General Information of the Compound
Compound ID
CP0040404
Compound Name
1-(3-{2-[4-(2-Methyl-5-quinolinyl)-1-piperazinyl]ethyl}phenyl)-2-imidazolidinone
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Synonyms
1-(3-(2-(4-(2-Methyl-5-quinolinyl)-1-piperazinyl)ethyl)phenyl)-2-imidazolidinone
1-(3-{2-[4-(2-Methyl-5-quinolinyl)-1-piperazinyl]ethyl}phenyl)-2-imidazolidinone
1-[3-[2-[4-(2-methyl-5-quinolinyl)-1-piperazinyl]ethyl]phenyl]-2-imidazolidinone
7XI927X82B
844903-58-8
AKOS030526918
ANGUXJDGJCHGOG-UHFFFAOYSA-N
BCP16941
BDBM50333015
CHEMBL1631540
CS-5315
DTXSID30233480
EX-A1027
GSK 163090
GSK-163090
GSK163090
HY-14348
SCHEMBL2881345
UNII-7XI927X82B
ZINC34451922
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Structure
Formula
C25H29N5O
Molecular Weight
415.541
Canonical SMILES
Cc1ccc2c(cccc2n1)N1CCN(CCc2cccc(c2)N2CCNC2=O)CC1
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InChI
InChI=1S/C25H29N5O/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31/h2-9,18H,10-17H2,1H3,(H,26,31)
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InChIKey
ANGUXJDGJCHGOG-UHFFFAOYSA-N
CAS
844903-58-8
Physicochemical Property
logP
3.43752
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
51.71
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 11292933
SID: 16380593
ChEMBL ID
CHEMBL1631540
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.3981 nM
   TI
   LI
   LO
   TS
Protein ID: PT01202, 5-hydroxytryptamine receptor 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 3.162 nM
   TI
   LI
   LO
   TS
Protein ID: PT00827, 5-hydroxytryptamine receptor 1D
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.1995 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( GSK163090 )
Drug Name GSK163090
Company GSK
Indication
Anxiety disorder
Discontinued in Phase 2
Episode
Discontinued in Phase 2
Major depressive disorder
Discontinued in Phase 2
Target(s)
5-HT 1A receptor (HTR1A)
Antagonist