General Information of the Compound
Compound ID
CP0480366
Compound Name
4-amino-5-chloro-2-methoxy-N-[1-(8-piperidin-1-yloctyl)piperidin-4-yl]benzamide
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Structure
Formula
C26H43ClN4O2
Molecular Weight
479.109
Canonical SMILES
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCN2CCCCC2)CC1
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InChI
InChI=1S/C26H43ClN4O2/c1-33-25-20-24(28)23(27)19-22(25)26(32)29-21-11-17-31(18-12-21)16-8-5-3-2-4-7-13-30-14-9-6-10-15-30/h19-21H,2-18,28H2,1H3,(H,29,32)
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InChIKey
RHXCIMUGRNHUOL-UHFFFAOYSA-N
Physicochemical Property
logP
4.9515
Rotatable Bonds
12
Heavy Atom Count
33
Polar Areas
70.83
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 44249183
SID: 85283404
ChEMBL ID
CHEMBL562636
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: PT01307, 5-hydroxytryptamine receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 3.162 nM
   TI
   LI
   LO
   TS
2
Ki = 3.162 nM
   TI
   LI
   LO
   TS