Hetacillin - Moligand™,≥95% , Penicillin-binding protein inhibitor, CAS No.3511-16-8, Penicillin-binding protein inhibitor

CAS: 3511-16-8 Cat. No.: H610818 Peso molecular: 389.47 Número EC: 222-512-5 PubChem CID: 443387

GRADE & PURITY Moligand™, ≥95%

Synonyms

D08059 | BRL-804 | Hetacillin (USAN:USP:INN:BAN) | Hetacilline (INN-French) | SR-01000196595 | CHEBI:5683 | 6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]penicillanic acid | HETACILLIN [USAN] | SCHEMBL34131 | HETACILLIN [WHO-DD] | Hetacilline [

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Descripción general

Hetacillin is a beta-lactam antibiotic that is part of the aminopenicillin family. It is a prodrug and it has no antibacterial activity itself, but quickly splits of acetone in the human body to form ampicillin, which is active against a variety of bacteria

Specifications

Sinónimos

D08059 | BRL-804 | Hetacillin (USAN:USP:INN:BAN) | Hetacilline (INN-French) | SR-01000196595 | CHEBI:5683 | 6beta-[(4R)-2, 2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]penicillanic acid | HETACILLIN [USAN] | SCHEMBL34131 | HETACILLIN [WHO-DD] | Hetacilline [

Especificaciones y pureza

Moligand™, ≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Penicillin-binding protein inhibitor

Pureza

≥95%

Propiedades del producto

• ALogP: -0.6

Nombres e identificadores

• Sonrisas canónicas: CC1(C(N2C(S1)C(C2=O)N3C(=O)C(NC3(C)C)C4=CC=CC=C4)C(=O)O)C
• IUPAC Name: (2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• InChIKey: DXVUYOAEDJXBPY-NFFDBFGFSA-N
• INCHI: 1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1
• Isómeros SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H](NC3(C)C)C4=CC=CC=C4)C(=O)O)C
• PubChem CID: 443387
• Peso molecular: 389.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Lactams
      • Subclass Beta lactams
        • Level5 Penams
          • Level6 Penicillins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Penams
• Direct Parent: Penicillins
• Alternative Parents: Phenylimidazolidines Alpha amino acids and derivatives Imidazolidinones Benzene and substituted derivatives Thiazolidines Tertiary carboxylic acid amides Amino acids Azetidines Thiohemiaminal derivatives Monocarboxylic acids and derivatives Azacyclic compounds Dialkylthioethers Dialkylamines Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Penicillin - Phenylimidazolidine - Alpha-amino acid or derivatives - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Imidazolidine - Thiazolidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Azetidine - Amino acid - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Azacycle - Dialkylthioether - Monocarboxylic acid or derivatives - Hemithioaminal - Thioether - Secondary amine - Amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as penicillins. These are organic compounds containing the penicillin core structure, which is structurally characterized by a penam ring bearing two methyl groups at position 2, and an amide group at position 6 [starting from the sulfur atom at position 1].
• External Descriptors: penicillin

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (no humanos)

Streptococcus pneumoniae (31063 Activities)

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Proteus vulgaris (5823 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Proteus mirabilis (3894 Activities)

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Streptococcus pyogenes (16140 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 389.500 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 389.141 Da
• Monoisotopic Mass: 389.141 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 688.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1