General Information of the Compound
Compound ID
CP0565063
Compound Name
2-[(3S)-7-cyano-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]-N-methylacetamide
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Structure
Formula
C21H18N4O5
Molecular Weight
406.398
Canonical SMILES
CNC(=O)C[C@H]1COc2cc(ccc2N1C(=O)c1ccc2OCC(=O)Nc2c1)C#N
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InChI
InChI=1S/C21H18N4O5/c1-23-19(26)8-14-10-29-18-6-12(9-22)2-4-16(18)25(14)21(28)13-3-5-17-15(7-13)24-20(27)11-30-17/h2-7,14H,8,10-11H2,1H3,(H,23,26)(H,24,27)/t14-/m0/s1
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InChIKey
BQUVGFBXPQYTCL-AWEZNQCLSA-N
Physicochemical Property
logP
1.43308
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
120.76
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 155544396
ChEMBL ID
CHEMBL4528177
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 = 6309.57 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1000 nM