General Information of the Compound
Compound ID
CP0362781
Compound Name
7-[(3S)-7-fluoro-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one
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Structure
Formula
C22H23FN2O3
Molecular Weight
382.435
Canonical SMILES
CC(C)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2CCC(=O)Nc2c1
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InChI
InChI=1S/C22H23FN2O3/c1-13(2)9-17-12-28-20-11-16(23)6-7-19(20)25(17)22(27)15-4-3-14-5-8-21(26)24-18(14)10-15/h3-4,6-7,10-11,13,17H,5,8-9,12H2,1-2H3,(H,24,26)/t17-/m0/s1
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InChIKey
NFJHLNVAXBXQAY-KRWDZBQOSA-N
Physicochemical Property
logP
4.1643
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
58.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 155518137
ChEMBL ID
CHEMBL4446086
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 = 2511.89 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1000 nM