General Information of the Compound
Compound ID
CP0556140
Compound Name
6-[(2S,5R)-2-(methoxymethyl)-5-phenylmorpholin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
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Structure
Formula
C19H21N3O4
Molecular Weight
355.394
Canonical SMILES
COC[C@@H]1CN([C@@H](CO1)c1ccccc1)c1ccc2OCC(=O)Nc2n1
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InChI
InChI=1S/C19H21N3O4/c1-24-10-14-9-22(15(11-25-14)13-5-3-2-4-6-13)17-8-7-16-19(20-17)21-18(23)12-26-16/h2-8,14-15H,9-12H2,1H3,(H,20,21,23)/t14-,15-/m0/s1
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InChIKey
CJMZQVRZKALNOE-GJZGRUSLSA-N
Physicochemical Property
logP
2.0054
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
72.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 66996137
ChEMBL ID
CHEMBL4059632
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: PT01154, Mineralocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000148 Huh-7 Homo sapiens (Human)  1
1
IC50 = 358 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 276 nM