General Information of the Compound
Compound ID
CP0438448
Compound Name
3-chloro-N-[(1S,3S)-3-[(2-pyridin-2-ylacetyl)amino]cyclohexyl]benzamide
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Structure
Formula
C20H22ClN3O2
Molecular Weight
371.868
Canonical SMILES
Clc1cccc(c1)C(=O)N[C@H]1CCC[C@@H](C1)NC(=O)Cc1ccccn1
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InChI
InChI=1S/C20H22ClN3O2/c21-15-6-3-5-14(11-15)20(26)24-18-9-4-8-17(12-18)23-19(25)13-16-7-1-2-10-22-16/h1-3,5-7,10-11,17-18H,4,8-9,12-13H2,(H,23,25)(H,24,26)/t17-,18-/m0/s1
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InChIKey
VCOQFJAAFNPRJD-ROUUACIJSA-N
Physicochemical Property
logP
3.1349
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
71.09
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 71717107
ChEMBL ID
CHEMBL2338557
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: PT00854, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
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