General Information of the Compound
Compound ID
CP0403714
Compound Name
6-[5-ethyl-2-(4-fluorophenyl)pyrazol-3-yl]-4H-1,4-benzoxazin-3-one
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Structure
Formula
C19H16FN3O2
Molecular Weight
337.354
Canonical SMILES
CCc1cc(-c2ccc3OCC(=O)Nc3c2)n(n1)-c1ccc(F)cc1
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InChI
InChI=1S/C19H16FN3O2/c1-2-14-10-17(23(22-14)15-6-4-13(20)5-7-15)12-3-8-18-16(9-12)21-19(24)11-25-18/h3-10H,2,11H2,1H3,(H,21,24)
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InChIKey
LPFDCHPWYGBTDH-UHFFFAOYSA-N
Physicochemical Property
logP
3.5717
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
56.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 56925792
SID: 135608038
ChEMBL ID
CHEMBL1928883
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 960 nM
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