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868224-64-0 | ETHYL 2-[[2-[2-[(2,3-DIHYDRO-BENZO[B][1,4]DIOXINE-6-YL)AMINO]-2-OXOETHYL]-1,2-DIHYDRO-1-OXO-5-ISOQUINOLINYL]OXY]PROPANOATE
CAS No: 868224-64-0 Catalog No: AG004MHS MDL No:
Product Description
Catalog Number:
AG004MHS
Chemical Name:
ETHYL 2-[[2-[2-[(2,3-DIHYDRO-BENZO[B][1,4]DIOXINE-6-YL)AMINO]-2-OXOETHYL]-1,2-DIHYDRO-1-OXO-5-ISOQUINOLINYL]OXY]PROPANOATE
CAS Number:
868224-64-0
Molecular Formula:
C24H24N2O7
Molecular Weight:
452.4566
IUPAC Name:
ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
InChI:
InChI=1S/C24H24N2O7/c1-3-30-24(29)15(2)33-19-6-4-5-18-17(19)9-10-26(23(18)28)14-22(27)25-16-7-8-20-21(13-16)32-12-11-31-20/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,25,27)
InChI Key:
KWMBIIQCLUIHDI-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(Oc1cccc2c1ccn(c2=O)CC(=O)Nc1ccc2c(c1)OCCO2)C
Properties
Complexity:
757
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
452.158g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
452.463g/mol
Monoisotopic Mass:
452.158g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| Identification of potent Yes1 kinase inhibitors using a library screening approach. | Bioorganic & medicinal chemistry letters 20130801 |
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Potent, selective and cell penetrant inhibitors of SF-1 by functional ultra-high-throughput screening. | Molecular pharmacology 20080601 |
| Synthesis of small molecule inhibitors of the orphan nuclear receptor steroidogenic factor-1 (NR5A1) based on isoquinolinone scaffolds. | Bioorganic & medicinal chemistry letters 20080415 |
| Identification of the first synthetic steroidogenic factor 1 inverse agonists: pharmacological modulation of steroidogenic enzymes. | Molecular pharmacology 20080301 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
| Sustained ER Ca2+ depletion suppresses protein synthesis and induces activation-enhanced cell death in mast cells. | The Journal of biological chemistry 20020419 |
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