General Information of the Compound
Compound ID
CP0507445
Compound Name
N-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-(dimethylamino)benzamide
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Structure
Formula
C22H26ClN3O2
Molecular Weight
399.922
Canonical SMILES
CN(C)c1cccc(c1)C(=O)N[C@H]1CCC[C@@H](C1)NC(=O)c1cccc(Cl)c1
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InChI
InChI=1S/C22H26ClN3O2/c1-26(2)20-11-4-7-16(13-20)22(28)25-19-10-5-9-18(14-19)24-21(27)15-6-3-8-17(23)12-15/h3-4,6-8,11-13,18-19H,5,9-10,14H2,1-2H3,(H,24,27)(H,25,28)/t18-,19-/m0/s1
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InChIKey
PPUZYWAKWIOTBE-OALUTQOASA-N
Physicochemical Property
logP
3.877
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
61.44
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 71717109
ChEMBL ID
CHEMBL2338573
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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