General Information of the Compound
Compound ID
CP0429558
Compound Name
7-[(2R,5R)-5-(2-fluorophenyl)-2-methylmorpholin-4-yl]-1H-pyrido[3,4-b][1,4]oxazin-2-one
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Structure
Formula
C18H18FN3O3
Molecular Weight
343.358
Canonical SMILES
C[C@@H]1CN([C@@H](CO1)c1ccccc1F)c1cc2NC(=O)COc2cn1
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InChI
InChI=1S/C18H18FN3O3/c1-11-8-22(15(9-24-11)12-4-2-3-5-13(12)19)17-6-14-16(7-20-17)25-10-18(23)21-14/h2-7,11,15H,8-10H2,1H3,(H,21,23)/t11-,15+/m1/s1
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InChIKey
BIWXPKQNQLRCJF-ABAIWWIYSA-N
Physicochemical Property
logP
2.518
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
63.69
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 54590901
SID: 131340721
ChEMBL ID
CHEMBL4069468
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 = 53.9 nM
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