General Information of the Compound
Compound ID
CP0418181
Compound Name
N-[(1R,3R)-3-[(3-cyanobenzoyl)amino]cyclohexyl]pyridine-2-carboxamide
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Structure
Formula
C20H20N4O2
Molecular Weight
348.406
Canonical SMILES
O=C(N[C@@H]1CCC[C@H](C1)NC(=O)c1ccccn1)c1cccc(c1)C#N
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InChI
InChI=1S/C20H20N4O2/c21-13-14-5-3-6-15(11-14)19(25)23-16-7-4-8-17(12-16)24-20(26)18-9-1-2-10-22-18/h1-3,5-6,9-11,16-17H,4,7-8,12H2,(H,23,25)(H,24,26)/t16-,17-/m1/s1
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InChIKey
WSQGEPYGCDINHA-IAGOWNOFSA-N
Physicochemical Property
logP
2.42428
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
94.88
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 71560819
SID: 163561080
ChEMBL ID
CHEMBL2338587
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: PT02444, Metabotropic glutamate receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
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 = 231 nM
   TI
   LI
   LO
   TS
2
Ki = 1275 nM
   TI
   LI
   LO
   TS