General Information of the Compound
Compound ID
CP0389738
Compound Name
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]ethanesulfonic acid
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Structure
Formula
C15H22ClN3O5S
Molecular Weight
391.877
Canonical SMILES
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCS(O)(=O)=O)CC1
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InChI
InChI=1S/C15H22ClN3O5S/c1-24-14-9-13(17)12(16)8-11(14)15(20)18-10-2-4-19(5-3-10)6-7-25(21,22)23/h8-10H,2-7,17H2,1H3,(H,18,20)(H,21,22,23)
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InChIKey
PTWAQDHDQATUSM-UHFFFAOYSA-N
Physicochemical Property
logP
1.0128
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
121.96
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
25

"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: 44247945
SID: 85283262
ChEMBL ID
CHEMBL560597
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 = 1584.89 nM
   TI
   LI
   LO
   TS
2
Ki = 25118.86 nM
   TI
   LI
   LO
   TS