General Information of the Compound
Compound ID
CP0262580
Compound Name
3-[5-(4-chlorophenyl)-6-methoxyimidazo[1,2-b]isoindol-5-yl]-N,N-diethylpropanamide
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Synonyms
BDBM50348617
CHEMBL1801361
GTPL5814
PI1
SCHEMBL2383164
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Structure
Formula
C24H26ClN3O2
Molecular Weight
423.944
Canonical SMILES
CCN(CC)C(=O)CCC1(c2c(cccc2OC)-c2nccn12)c1ccc(Cl)cc1
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InChI
InChI=1S/C24H26ClN3O2/c1-4-27(5-2)21(29)13-14-24(17-9-11-18(25)12-10-17)22-19(7-6-8-20(22)30-3)23-26-15-16-28(23)24/h6-12,15-16H,4-5,13-14H2,1-3H3
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InChIKey
YBTRRYYNHWVJLG-UHFFFAOYSA-N
Physicochemical Property
logP
4.966
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
47.36
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 46203026
SID: 96057107
ChEMBL ID
CHEMBL1801361
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: PT05857, Neuropeptide S receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 43 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PI1 )
Drug Name PI1
Target(s)
Neuropeptide S receptor (NPSR)
Antagonist