cephalexin monohydrate - ≥98% , Bacterial penicillin-binding protein inhibitor, CAS No.23325-78-2, Bacterial penicillin-binding protein inhibitor

CAS: 23325-78-2 Cat. No.: C303142 분자식: C₁₆H₁₉N₃O₅S 분자량: 365.4 EC 번호: 629-748-1

GRADE & PURITY ≥98%

Synonyms

(6R,7R)-7-[(R)-2-Amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid monohydrate | (6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/1) |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

(6R,7R)-7-[(R)-2-Amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid monohydrate | (6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/1) |

사양 및 순도

≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

작동 메커니즘

Bacterial penicillin-binding protein inhibitor

순수함

≥98%

이름과 식별자

• Pubchem Sid: 504753892
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753892
• 정식 스마일: CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O.O
• IUPAC Name: (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
• InChIKey: AVGYWQBCYZHHPN-CYJZLJNKSA-N
• INCHI: 1S/C16H17N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1
• 이성체 SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O.O
• 대체 CAS: 15686-71-2
• 분자량: 365.4
• Reaxy-Rn: 5788593
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5788593&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Cephems Aralkylamines 1,3-thiazines Benzene and substituted derivatives Tertiary carboxylic acid amides Amino acids Azetidines Dialkylthioethers Carboxylic acids Carboximidic acids Thiohemiaminal derivatives Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organopnictogen compounds Monoalkylamines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Cephem - Aralkylamine - Meta-thiazine - Monocyclic benzene moiety - Benzenoid - Beta-lactam - Tertiary carboxylic acid amide - Azetidine - Amino acid - Carboxamide group - Lactam - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Dialkylthioether - Organic 1,3-dipolar compound - Thioether - Hemithioaminal - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organopnictogen compound - Primary aliphatic amine - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• External Descriptors: hydrate

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

관련 대상(비인간)

Pseudomonas aeruginosa (123386 Activities)

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

Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in DMSO
• 발화점(°C): 393.7°C
• 끓는점(°C): 727.4°C
• 분자량: 365.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 365.105 Da
• Monoisotopic Mass: 365.105 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 600.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

XLogP3

참고 문헌

1. Daikun Li, Wei Zhan, Xinlei Gao, Qi Wang, LiPin Li, Jun Zhang, Guiyuan Cai, Wei Zuo, Yu Tian.  (2022)  Aminated waste paper membrane for efficient and rapid filtration of anionic dyes and antibiotics from water.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2022.140641]

2. Shuting Xie, Ri He, Qifan Zhu, Mingliang Jin, Ruizhi Yang, Shitao Shen, Jiayi Cui, Yiying Zou, Minmin Zhang, Lingling Shui.  (2022)  Label-free optical sensor based on liquid crystal sessile droplet array for penicillin G determination.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2022.128728]

3. Gongxi Qiao, Gui Chen, Qin Wen, Wanqiang Liu, Jinwei Gao, Zhiqiang Yu, Qianming Wang.  (2020)  Rapid conversion from common precursors to carbon dots in large scale: Spectral controls, optical sensing, cellular imaging and LEDs application.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:32682119] [10.1016/j.jcis.2020.07.034]

4. Jiaxuan Liu, Wensi Ma, Xinyue Huang, Lei Jiang, Lin Yuan, Xiuling Ji, Yujiao Tu.  (2025)  Rapeseed oil residue-based fluorescent probes for bifunctional detection of Hg2+ and aureomycin hydrochloride.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.114165]