General Information of the Compound
Compound ID
CP0425501
Compound Name
US9255103, 20
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Structure
Formula
C19H16F2N4O2
Molecular Weight
370.359
Canonical SMILES
Fc1cccc(OCc2cc3CN(CCn3n2)C(=O)c2ncccc2F)c1
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InChI
InChI=1S/C19H16F2N4O2/c20-13-3-1-4-16(9-13)27-12-14-10-15-11-24(7-8-25(15)23-14)19(26)18-17(21)5-2-6-22-18/h1-6,9-10H,7-8,11-12H2
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InChIKey
WSPZWQIDNSGLHQ-UHFFFAOYSA-N
Physicochemical Property
logP
2.7913
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
60.25
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 57387389
SID: 136917401
ChEMBL ID
CHEMBL3903883
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 = 2950 nM
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