General Information of the Compound
Compound ID
CP0574091
Compound Name
US9278960, 4-134
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Structure
Formula
C23H26F3N5O2
Molecular Weight
461.488
Canonical SMILES
C[C@@H]1CN(Cc2ccc3c(cc(nc3c2)C(N)=O)-c2c(C)nn(C)c2C)C[C@@H](O1)C(F)(F)F
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InChI
InChI=1S/C23H26F3N5O2/c1-12-9-31(11-20(33-12)23(24,25)26)10-15-5-6-16-17(21-13(2)29-30(4)14(21)3)8-19(22(27)32)28-18(16)7-15/h5-8,12,20H,9-11H2,1-4H3,(H2,27,32)/t12-,20-/m1/s1
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InChIKey
XEDZLCTZUWDCPR-MPBGBICISA-N
Physicochemical Property
logP
3.50264
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
86.27
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 89554838
ChEMBL ID
CHEMBL4115433
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: PT01748, Metabotropic glutamate receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000389 CHO-DXB11 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 86 nM
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