General Information of the Compound
Compound ID
CP0372545
Compound Name
4-amino-5-chloro-2-methoxy-N-(piperidin-4-ylmethyl)benzamide
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Structure
Formula
C14H20ClN3O2
Molecular Weight
297.786
Canonical SMILES
COc1cc(N)c(Cl)cc1C(=O)NCC1CCNCC1
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InChI
InChI=1S/C14H20ClN3O2/c1-20-13-7-12(16)11(15)6-10(13)14(19)18-8-9-2-4-17-5-3-9/h6-7,9,17H,2-5,8,16H2,1H3,(H,18,19)
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InChIKey
YBUGDJUVZUNIRB-UHFFFAOYSA-N
Physicochemical Property
logP
1.6602
Rotatable Bonds
4
Heavy Atom Count
20
Polar Areas
76.38
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
20

"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: 9817713
SID: 14775997
ChEMBL ID
CHEMBL539652
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 = 398.11 nM
   TI
   LI
   LO
   TS
2
Ki = 316.23 nM
   TI
   LI
   LO
   TS