General Information of the Compound
Compound ID
CP0564863
Compound Name
US9315498, 174
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Structure
Formula
C19H17FN4O
Molecular Weight
336.37
Canonical SMILES
CN1[C@H]2CCC[C@H]2N(C1=O)c1ccc(nn1)C#Cc1cccc(F)c1
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InChI
InChI=1S/C19H17FN4O/c1-23-16-6-3-7-17(16)24(19(23)25)18-11-10-15(21-22-18)9-8-13-4-2-5-14(20)12-13/h2,4-5,10-12,16-17H,3,6-7H2,1H3/t16-,17+/m0/s1
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InChIKey
BCKXFFAUCKSSEW-DLBZAZTESA-N
Physicochemical Property
logP
2.8084
Rotatable Bonds
1
Heavy Atom Count
25
Polar Areas
49.33
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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: 58464062
ChEMBL ID
CHEMBL3980897
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 = 12 nM
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