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Bromodomain inhibitor-8

CAT: 0013-GTR19206374-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206374-01Size:5 mg
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Description
Bromodomain Inhibitor-8 is a small molecule BET bromodomain antagonist used in research for autoimmune and inflammatory diseases. It is employed in both in vitro and in vivo studies to investigate epigenetic regulation of gene expression in immunology and oncology research fields.
CAS Number
1300031-70-2
Field of Research
Epigenetics & Chromatin, Pharmacology & Drug Discovery
Smiles
COC (=O) c1ccc (cc1) -c1ccc2N ([C@@H] (C) C[C@@H] (Nc3ccc (Cl) cc3) c2c1) C (C) =O
Molecular Formula
C26H25ClN2O3
Molecular Weight
448.94
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Bromodomain inhibitor-8
CAS Number1300031-70-2
PubChem CID68162726
IUPAC Namemethyl 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
Molecular FormulaC26H25ClN2O3
Molecular Weight448.9
XLogP5.5
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity657
SMILES
C[C@H]1C[C@H](C2=C(N1C(=O)C)C=CC(=C2)C3=CC=C(C=C3)C(=O)OC)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H25ClN2O3/c1-16-14-24(28-22-11-9-21(27)10-12-22)23-15-20(8-13-25(23)29(16)17(2)30)18-4-6-19(7-5-18)26(31)32-3/h4-13,15-16,24,28H,14H2,1-3H3/t16-,24+/m0/s1
InChIKey
UUWRMPUSYYZXJY-UPCLLVRISA-N
Chemical Structure
2D Structure
2D structure of Bromodomain inhibitor-8
CAS: 1300031-70-2
CID: 68162726
Formula: C26H25ClN2O3
MW: 448.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.9
XLogP35.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass448.1553704
Monoisotopic Mass448.1553704
Topological Polar Surface Area58.6 Ų
Heavy Atom Count32
Formal Charge0
Complexity657
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A19161-50Bromodomain inhibitor-8 50mg
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