General Information of the Compound
Compound ID
CP0572444
Compound Name
US9315498, 111
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Structure
Formula
C19H17F2N3O
Molecular Weight
341.361
Canonical SMILES
CN1C(=O)N(CC1(C)C)c1ncc(cc1F)C#Cc1cccc(F)c1
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InChI
InChI=1S/C19H17F2N3O/c1-19(2)12-24(18(25)23(19)3)17-16(21)10-14(11-22-17)8-7-13-5-4-6-15(20)9-13/h4-6,9-11H,12H2,1-3H3
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InChIKey
OSGKMKOPXQDIJJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.41
Rotatable Bonds
1
Heavy Atom Count
25
Polar Areas
36.44
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: 53494296
SID: 126722021
ChEMBL ID
CHEMBL3900569
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 = 32 nM
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