General Information of the Compound
Compound ID
CP0448730
Compound Name
3,3-dimethylbutan-2-yl 2-(2-fluoroethyl)-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate
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Structure
Formula
C17H25FN2O3
Molecular Weight
324.396
Canonical SMILES
CC(OC(=O)c1cn2CCN(CCF)C(=O)c2c1C)C(C)(C)C
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InChI
InChI=1S/C17H25FN2O3/c1-11-13(16(22)23-12(2)17(3,4)5)10-20-9-8-19(7-6-18)15(21)14(11)20/h10,12H,6-9H2,1-5H3
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InChIKey
QQMCDDWJVZYAPB-UHFFFAOYSA-N
Physicochemical Property
logP
2.81322
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
51.54
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 44408578
ChEMBL ID
CHEMBL377503
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 19.95 nM
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