General Information of the Compound
Compound ID
CP0488300
Compound Name
US8921370, 126
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Structure
Formula
C21H24N4O2
Molecular Weight
364.449
Canonical SMILES
Cc1cccc(n1)C(=O)N[C@@]12CC[C@@](C1)(CCC2)NC(=O)c1ccccn1
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InChI
InChI=1S/C21H24N4O2/c1-15-6-4-8-17(23-15)19(27)25-21-10-5-9-20(14-21,11-12-21)24-18(26)16-7-2-3-13-22-16/h2-4,6-8,13H,5,9-12,14H2,1H3,(H,24,26)(H,25,27)/t20-,21+/m1/s1
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InChIKey
OCVKYJFCWLTEPM-RTWAWAEBSA-N
Physicochemical Property
logP
2.79022
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
83.98
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 68172902
ChEMBL ID
CHEMBL4111384
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 = 0.32 nM
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