General Information of the Compound
Compound ID
CP0418130
Compound Name
N-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]pyrimidine-2-carboxamide
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Structure
Formula
C18H19ClN4O2
Molecular Weight
358.829
Canonical SMILES
Clc1cccc(c1)C(=O)N[C@H]1CCC[C@@H](C1)NC(=O)c1ncccn1
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InChI
InChI=1S/C18H19ClN4O2/c19-13-5-1-4-12(10-13)17(24)22-14-6-2-7-15(11-14)23-18(25)16-20-8-3-9-21-16/h1,3-5,8-10,14-15H,2,6-7,11H2,(H,22,24)(H,23,25)/t14-,15-/m0/s1
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InChIKey
KLPMCAKLBRUQAT-GJZGRUSLSA-N
Physicochemical Property
logP
2.601
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
83.98
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 71720147
ChEMBL ID
CHEMBL2338575
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)  2
1
IC50 = 425 nM
   TI
   LI
   LO
   TS
2
Ki = 3790 nM
   TI
   LI
   LO
   TS