General Information of the Compound
Compound ID
CP0388044
Compound Name
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide
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Structure
Formula
C22H26ClN3O2
Molecular Weight
399.922
Canonical SMILES
CC(C)(C)C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2ccccc2)c(Cl)c1
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InChI
InChI=1S/C22H26ClN3O2/c1-22(2,3)21(28)24-17-9-10-19(18(23)15-17)25-11-13-26(14-12-25)20(27)16-7-5-4-6-8-16/h4-10,15H,11-14H2,1-3H3,(H,24,28)
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InChIKey
IKZIGILJXHWDKK-UHFFFAOYSA-N
Physicochemical Property
logP
4.287
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
52.65
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 1294837
ChEMBL ID
CHEMBL539730
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: PT02259, Neuropeptide Y receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 6309.57 nM
   TI
   LI
   LO
   TS
Protein ID: PT01611, Neuropeptide Y receptor type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000788 KAN-TS Homo sapiens (Human)  1
1
Ki = 501.19 nM
   TI
   LI
   LO
   TS
Protein ID: PT01795, Neuropeptide Y receptor type 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 5011.87 nM
   TI
   LI
   LO
   TS