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BBC0403

CAT: 0804-HY-162514-07Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-162514-07Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BBC0403 is a selective BRD2 inhibitor with Kds of 7.64 μM and 41.37 μM for BRD2 (BD2) and BRD2 (BD1), respectively. BBC0403 exhibitS higher binding specificity for BRD2 compared to BRD3 and BRD4. BBC0403 has the potential for osteoarthritis (OA) research[1].
CAS Number
2644662-83-7
UNSPSC
12352005
Target
Epigenetic Reader Domain
Type
Reference compound
Related Pathways
Epigenetics
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/bbc0403.html
Purity
98.78
Solubility
DMSO : 25 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C1NC(C2=CC(C)=C(OC3COC3)C(C)=C2)=NC4=C1C(OC)=CC(OC)=C4
Molecular Formula
C21H22N2O5
Molecular Weight
382.41
References & Citations
[1]Hyemi Lee, et al. BRD2-specific inhibitor, BBC0403, inhibits the progression of osteoarthritis pathogenesis in osteoarthritis-induced C57BL/6 male mice. Br J Pharmacol. 2024 Apr 10.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
BRD2

Chemical Information

2-(3,5-dimethyl-4-(oxetan-3-yloxy)phenyl)-5,7-dimethoxyquinazolin-4(3H)-one
CAS Number2644662-83-7
PubChem CID171037449
IUPAC Name2-[3,5-dimethyl-4-(oxetan-3-yloxy)phenyl]-5,7-dimethoxy-3H-quinazolin-4-one
Molecular FormulaC21H22N2O5
Molecular Weight382.4
XLogP2.7
Topological Polar Surface Area78.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity596
SMILES
CC1=CC(=CC(=C1OC2COC2)C)C3=NC4=C(C(=CC(=C4)OC)OC)C(=O)N3
InChI
InChI=1S/C21H22N2O5/c1-11-5-13(6-12(2)19(11)28-15-9-27-10-15)20-22-16-7-14(25-3)8-17(26-4)18(16)21(24)23-20/h5-8,15H,9-10H2,1-4H3,(H,22,23,24)
InChIKey
AGBJJHZARZYKNH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(3,5-dimethyl-4-(oxetan-3-yloxy)phenyl)-5,7-dimethoxyquinazolin-4(3H)-one
CAS: 2644662-83-7
CID: 171037449
Formula: C21H22N2O5
MW: 382.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight382.4
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass382.15287181
Monoisotopic Mass382.15287181
Topological Polar Surface Area78.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity596
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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