General Information of the Compound
Compound ID
CP0409530
Compound Name
[2-(phenoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(1H-pyrazolo[4,3-b]pyridin-3-yl)methanone
    Show/Hide
Structure
Formula
C20H17N5O3
Molecular Weight
375.388
Canonical SMILES
O=C(N1CCc2nc(COc3ccccc3)oc2C1)c1n[nH]c2cccnc12
    Show/Hide
InChI
InChI=1S/C20H17N5O3/c26-20(19-18-15(23-24-19)7-4-9-21-18)25-10-8-14-16(11-25)28-17(22-14)12-27-13-5-2-1-3-6-13/h1-7,9H,8,10-12H2,(H,23,24)
    Show/Hide
InChIKey
VRKHLAZRNOIHIE-UHFFFAOYSA-N
Physicochemical Property
logP
2.7234
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
97.14
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
28

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 66613308
ChEMBL ID
CHEMBL3605294
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 > 10000 nM
   TI
   LI
   LO
   TS