Hetacillin potassium , Penicillin-binding protein inhibitor, CAS No.26939-80-0, Penicillin-binding protein inhibitor

CAS: 26939-80-0 Cat. No.: H671161 Molecular Weight: 427.6

Synonyms

HETACILLIN POTASSIUM | HETACILLIN POTASSIUM [GREEN BOOK] | 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2,2-dimethyl-5-oxo-4-phenyl-imidazolinyl)-3,3-dimethyl-7-oxo-, monopotassium salt | EINECS 226-182-3 | potassium 6beta-[(4R)-2,2-dimethyl-5-

Storage

Room temperature

Specifications

Synonyms

HETACILLIN POTASSIUM | HETACILLIN POTASSIUM [GREEN BOOK] | 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2, 2-dimethyl-5-oxo-4-phenyl-imidazolinyl)-3, 3-dimethyl-7-oxo-, monopotassium salt | EINECS 226-182-3 | potassium 6beta-[(4R)-2, 2-dimethyl-5-

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Penicillin-binding protein inhibitor

Names and Identifiers

• Canonical Smiles: CC1(C(N2C(S1)C(C2=O)N3C(=O)C(NC3(C)C)C4=CC=CC=C4)C(=O)[O-])C.[K+]
• IUPAC Name: potassium;(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-carboxylate
• InChIKey: QRSPJBLLJXVPDD-XFAPPKAWSA-M
• INCHI: 1S/C19H23N3O4S.K/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);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1
• Isomeric 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.[K+]
• Molecular Weight: 427.6
• Reaxy-Rn: 5403821
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5403821&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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 Carboxylic acid salts Thiohemiaminal derivatives Azacyclic compounds Monocarboxylic acids and derivatives Dialkylthioethers Dialkylamines Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic potassium salts Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Penicillin - Phenylimidazolidine - Alpha-amino acid or derivatives - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Imidazolidine - Tertiary carboxylic acid amide - Thiazolidine - Amino acid or derivatives - Azetidine - Carboxamide group - Carboxylic acid salt - Amino acid - Thioether - Organic alkali metal salt - Azacycle - Secondary amine - Dialkylthioether - Hemithioaminal - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Organic salt - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Amine - Organic zwitterion - Organic potassium salt - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: 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: organic potassium salt

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

Associated Targets(Human)

NR1I2 Tchem Pregnane X receptor (6667 Activities)

Discover Target: NR1I2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 427.600 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 427.097 Da
• Monoisotopic Mass: 427.097 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 695.000
• 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: 2

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