General Information of the Compound
Compound ID
CP0785530
Compound Name
4-(2-Fluoroethoxy)-N-(4-(4-(2-(2-fluoroethoxy)phenyl)piperazin-1-yl)butyl)benzamide oxalic acid salt
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Structure
Formula
C27H35F2N3O7
Molecular Weight
551.587
Canonical SMILES
O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(OCCF)cc1.O=C(O)C(=O)O
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InChI
InChI=1S/C25H33F2N3O3.C2H2O4/c26-11-19-32-22-9-7-21(8-10-22)25(31)28-13-3-4-14-29-15-17-30(18-16-29)23-5-1-2-6-24(23)33-20-12-27;3-1(4)2(5)6/h1-2,5-10H,3-4,11-20H2,(H,28,31);(H,3,4)(H,5,6)
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InChIKey
RTYGHICJPBYBFY-UHFFFAOYSA-N
Physicochemical Property
logP
2.871
Rotatable Bonds
13
Heavy Atom Count
39
Polar Areas
128.64
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
39

"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: 51354854
SID: 121273825
ChEMBL ID
CHEMBL1689004
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 = 15.1 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 = 0.52 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 = 990 nM
   TI
   LI
   LO
   TS