General Information of the Compound
Compound ID
CP0085130
Compound Name
1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridin-3-yl]pyrrolidin-2-one
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Synonyms
1-(6-((3-CYCLOBUTYL-2,3,4,5-TETRAHYDRO-1H-BENZO[D]AZEPIN-7-YL)OXY)PYRIDIN-3-YL)PYRROLIDIN-2-ONE
2-Pyrrolidinone, 1-(6-((3-cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy)-3-pyridinyl)-
4I7U5C459M
720691-69-0
AK171368
AKOS025291102
AS-42474
BDBM50444496
CHEMBL3092650
GSK-239512
GSK239512
J3.497.402K
KS-0000063Q
MolPort-035-776-189
PMID29334795-Compound-23
SB16754
SCHEMBL167578
UNII-4I7U5C459M
YFRBKEVUUCQYOW-UHFFFAOYSA-N
ZINC3961802
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Structure
Formula
C23H27N3O2
Molecular Weight
377.488
Canonical SMILES
O=C1CCCN1c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
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InChI
InChI=1S/C23H27N3O2/c27-23-5-2-12-26(23)20-7-9-22(24-16-20)28-21-8-6-17-10-13-25(19-3-1-4-19)14-11-18(17)15-21/h6-9,15-16,19H,1-5,10-14H2
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InChIKey
YFRBKEVUUCQYOW-UHFFFAOYSA-N
CAS
720691-69-0
Physicochemical Property
logP
3.9538
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
45.67
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: 9976892
SID: 14954714
ChEMBL ID
CHEMBL3092650
DrugBank ID
DB15120
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: PT01194, Histamine H3 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 0.2042 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 10 nM
Protein ID: PT01173, Histamine H3 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 0.1479 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( GSK239512 )
Drug Name GSK239512
Company GSK
Indication
Dementia
Phase 2
Alzheimer disease
Phase 2
Target(s)
Histamine H3 receptor (H3R)
 Target Info 
Antagonist
Drug 2 ( PMID29334795-Compound-23 )
Drug Name PMID29334795-Compound-23
Company GLAXOSMITHKLINE INTELLECTUAL PROPERTY DEVELOPMENT LIMITED WANG, Rong LU, HongtaGLAXO GROUP LIMITED BAMFORD, Mark, James DEAN, David, Kenneth SEHMI, Sanjeet, Singh WILSON, David, Matthew WITHERINGTON, Jason
Indication
Schizophrenia
Patented
Target(s)
Histamine H3 receptor (H3R)
 Target Info 
Inverse agonist