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AN0128

CAT: 0931-T26624-03Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T26624-03Size:1 mL - 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
872044-70-7
Target
Liver X Receptor, Antibacterial
Related Pathways
Metabolism, Microbiology/Virology
Purity
0.9821
Bioactivity
AN0128 (CRM-0005) is an anti-inflammatory boron-containing antibacterial agent that inhibits S. aureus, S. epidermidis, P. acnes, B. subtilis, and suppresses pro-inflammatory cytokine production in macrophage cell lines by inhibiting the p38 MAP kinase signaling pathway. It can be used in dermatological research.
Smiles
O=C(OB(C1=CC=C(C(Cl)=C1)C)C2=CC=C(C(Cl)=C2)C)C3=NC=CC=C3O
Molecular Formula
C20H16BCl2NO3
Molecular Weight
400.06
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

AN-0128

AN0128 is a novel compound that contains a boron atom within a borinic acid complex. AN0128 has broad spectrum activity against a wide variety of Gram positive bacteria, including many that are known skin colonizers. Of particular importance is P. acnes and its causal role in acne vulgaris. The rise in antibiotic resistance of P. acnes to standard antibiotics necessitates the development of new treatment agents. AN0128 is a good candidate for a topical antibiotic and is currently being developed by Anacor as a novel therapeutic for acne and atopic dermatitis.

CAS Number872044-70-7
PubChem CID11704019
IUPAC Namebis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate
Molecular FormulaC20H16BCl2NO3
Molecular Weight400.1
Topological Polar Surface Area59.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity486
SMILES
B(C1=CC(=C(C=C1)C)Cl)(C2=CC(=C(C=C2)C)Cl)OC(=O)C3=C(C=CC=N3)O
InChI
InChI=1S/C20H16BCl2NO3/c1-12-5-7-14(10-16(12)22)21(15-8-6-13(2)17(23)11-15)27-20(26)19-18(25)4-3-9-24-19/h3-11,25H,1-2H3
InChIKey
ZTLSOLUCMQEGEA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AN-0128
CAS: 872044-70-7
CID: 11704019
Formula: C20H16BCl2NO3
MW: 400.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass399.0600289
Monoisotopic Mass399.0600289
Topological Polar Surface Area59.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity486
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

Alternative Products

CatalogName
BA1559-25AN0128

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