General Information of the Compound
Compound ID
CP0565717
Compound Name
US9315518, 8-6
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Structure
Formula
C29H41N5O5
Molecular Weight
539.677
Canonical SMILES
Cn1c2nc(ccc2n(CC(C)(C)C)c1=O)C1=CC2CN(CC2C1)C(=O)C1(O)CCN(C1)C(=O)OC(C)(C)C
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InChI
InChI=1S/C29H41N5O5/c1-27(2,3)16-34-22-9-8-21(30-23(22)31(7)25(34)36)18-12-19-14-33(15-20(19)13-18)24(35)29(38)10-11-32(17-29)26(37)39-28(4,5)6/h8-9,12,19-20,38H,10-11,13-17H2,1-7H3
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InChIKey
KCMZRNMCBHBCHT-UHFFFAOYSA-N
Physicochemical Property
logP
3.0147
Rotatable Bonds
3
Heavy Atom Count
39
Polar Areas
109.9
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
39

"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: 71117065
SID: 163444857
ChEMBL ID
CHEMBL3944557
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
EC50 = 512.7 nM
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