General Information of the Compound
Compound ID
CP0891095
Compound Name
7-(4-(4-(2,4-Dimethoxyphenyl)piperazin-1-yl)butoxy)-3,4-dihydroquinolin-2(1H)-one oxalate
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Structure
Formula
C27H35N3O8
Molecular Weight
529.59
Canonical SMILES
COc1ccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c(OC)c1.O=C(O)C(=O)O
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InChI
InChI=1S/C25H33N3O4.C2H2O4/c1-30-20-8-9-23(24(18-20)31-2)28-14-12-27(13-15-28)11-3-4-16-32-21-7-5-19-6-10-25(29)26-22(19)17-21;3-1(4)2(5)6/h5,7-9,17-18H,3-4,6,10-16H2,1-2H3,(H,26,29);(H,3,4)(H,5,6)
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InChIKey
YAMSIQVALMIIBD-UHFFFAOYSA-N
Physicochemical Property
logP
2.7253
Rotatable Bonds
9
Heavy Atom Count
38
Polar Areas
137.87
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
38

"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: 56664949
ChEMBL ID
CHEMBL1813592
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 25.3 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 785 nM
   TI
   LI
   LO
   TS
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 = 286 nM
   TI
   LI
   LO
   TS