General Information of the Compound
Compound ID
CP0481906
Compound Name
N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]acetamide
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Structure
Formula
C22H21FN4O3
Molecular Weight
408.433
Canonical SMILES
CC(=O)NCCn1nc(C)c(c1-c1ccc(F)cc1)-c1ccc2OCC(=O)Nc2c1
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InChI
InChI=1S/C22H21FN4O3/c1-13-21(16-5-8-19-18(11-16)25-20(29)12-30-19)22(15-3-6-17(23)7-4-15)27(26-13)10-9-24-14(2)28/h3-8,11H,9-10,12H2,1-2H3,(H,24,28)(H,25,29)
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InChIKey
ZZAITVDFADQYRZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.13162
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
85.25
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 59281346
ChEMBL ID
CHEMBL3337826
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 > 10000 nM
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