General Information of the Compound
Compound ID
CP0091710
Compound Name
4-butyl-6-((4-(2-(2-methylquinolin-5-yloxy)ethyl)piperazin-1-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
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Structure
Formula
C29H36N4O3
Molecular Weight
488.632
Canonical SMILES
CCCCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc12
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InChI
InChI=1S/C29H36N4O3/c1-3-4-12-33-26-19-23(9-11-28(26)36-21-29(33)34)20-32-15-13-31(14-16-32)17-18-35-27-7-5-6-25-24(27)10-8-22(2)30-25/h5-11,19H,3-4,12-18,20-21H2,1-2H3
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InChIKey
GHBSODKXXQMXAV-UHFFFAOYSA-N
Physicochemical Property
logP
4.26532
Rotatable Bonds
9
Heavy Atom Count
36
Polar Areas
58.14
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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: 44443096
ChEMBL ID
CHEMBL248229
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 = 1.259 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 = 31.62 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 = 3.162 nM
   TI
   LI
   LO
   TS