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AN0128

CAT: 0127-BUP21153-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP21153-01Size:1 mg
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CAS Number
872044-70-7
Synonyms
ONT0001 | CRM0005 | CRM-0005 | ONT-0001 | AN 0128
MDL Number
MFCD18251581
Purity
=98%
Smiles
O=C(OB(C1=CC=C(C(Cl)=C1)C)C2=CC=C(C(Cl)=C2)C)C3=NC=CC=C3O

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
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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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