General Information of the Compound
Compound ID
CP0406787
Compound Name
US9212171, 14
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Structure
Formula
C21H21FN2O
Molecular Weight
336.41
Canonical SMILES
CN1C(=O)C(CCC1(C)C)c1ccc(cn1)C#Cc1ccc(F)cc1
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InChI
InChI=1S/C21H21FN2O/c1-21(2)13-12-18(20(25)24(21)3)19-11-8-16(14-23-19)5-4-15-6-9-17(22)10-7-15/h6-11,14,18H,12-13H2,1-3H3
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InChIKey
FOSSAPOSUHCFIO-UHFFFAOYSA-N
Physicochemical Property
logP
3.7349
Rotatable Bonds
1
Heavy Atom Count
25
Polar Areas
33.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
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: 70925702
SID: 163426680
ChEMBL ID
CHEMBL3906711
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
EC50 = 212 nM
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