General Information of the Compound
Compound ID
CP0157706
Compound Name
6-[(3S)-7-fluoro-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
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Structure
Formula
C21H21FN2O4
Molecular Weight
384.407
Canonical SMILES
CC(C)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2OCC(=O)Nc2c1
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InChI
InChI=1S/C21H21FN2O4/c1-12(2)7-15-10-27-19-9-14(22)4-5-17(19)24(15)21(26)13-3-6-18-16(8-13)23-20(25)11-28-18/h3-6,8-9,12,15H,7,10-11H2,1-2H3,(H,23,25)/t15-/m0/s1
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InChIKey
CERMKIOTMWNAGM-HNNXBMFYSA-N
Physicochemical Property
logP
3.6105
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
67.87
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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).

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PubChem ID
CID: 135567449
ChEMBL ID
CHEMBL4468672
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
CL000952 UAS-MR-bla HEK293 Homo sapiens (Human)  1
1
IC50 = 63.1 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1.995 nM