General Information of the Compound
Compound ID
CP0376823
Compound Name
8-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
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Structure
Formula
C25H27N3O5
Molecular Weight
449.507
Canonical SMILES
CN(C)C(=O)c1cc(CN2CCOc3ccccc23)c2oc(cc(=O)c2c1)N1CCOCC1
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InChI
InChI=1S/C25H27N3O5/c1-26(2)25(30)17-13-18(16-28-9-12-32-22-6-4-3-5-20(22)28)24-19(14-17)21(29)15-23(33-24)27-7-10-31-11-8-27/h3-6,13-15H,7-12,16H2,1-2H3
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InChIKey
PGCHEHMPTFJNJH-UHFFFAOYSA-N
Physicochemical Property
logP
2.7304
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
75.46
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 127046318
ChEMBL ID
CHEMBL3798108
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: PT01033, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000196 MDA-MB-468 Homo sapiens (Human)  1
1
IC50 = 120 nM
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