Desacetylcephapirin , CAS No.38115-21-8

CAS: 38115-21-8 Cat. No.: D668101 분자식: C₁₅H₁₅N₃O₅S₂ 분자량: 381.4

Synonyms

Desacetylcephapirin|Desacetyl cephapirin|(6R,7R)-3-(Hydroxymethyl)-8-oxo-7-(2-(pyridin-4-ylthio)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|Desacetyl Cefapirin (sodium salt)|DEACETYLCEFAPIRIN|DEACETYLCEPHAPIRIN|3-(Hydroxymethyl)-8-oxo-7-((2-(4-pyridylthio)acetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-carboxylic acid|CEFAPIRIN SODIUM IMPURITY B [EP IMPURITY]|(6R,7R)-3-(HYDROXYMETHYL)-8-OXO-7-((((PYRIDIN-4-YL)SULFANYL)ACETYL)AMINO)-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID|5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(hydroxymethyl)-8-oxo-7-(((4-pyridinylthio)acetyl)amino)-, (6R-trans)-|5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 3-(HYDROXYMETHYL)-8-OXO-7-((2-(4-PYRIDINYLTHIO)ACETYL)AMINO)-, (6R,7R)-

Storage

Room temperature

사양

동의어

Desacetylcephapirin | Desacetyl cephapirin | (6R,7R)-3-(Hydroxymethyl)-8-oxo-7-(2-(pyridin-4-ylthio)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | Desacetyl Cefapirin (sodium salt) | DEACETYLCEFAPIRIN | DEACETYLCEPHAPIRIN | 3-(Hydroxymethyl)-8-oxo-7-((2-(4-pyridylthio)acetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-c Show more

보관 조건

Room temperature

제품 특성

ALogP

-1.7

이름과 식별자

정식 스마일

C1C(=C(N2C(S1)C(C2=O)NC(=O)CSC3=CC=NC=C3)C(=O)O)CO

IUPAC Name

(6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

InChIKey

IOFHZPVEQXTSQW-BXUZGUMPSA-N

INCHI

1S/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23)/t11-,14-/m1/s1

이성체 SMILES

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)C(=O)O)CO

분자량

381.4

Reaxy-Rn

36851944

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36851944&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Lactams
      • Subclass Beta lactams
        • Level5 Cephems
          • Level6 Cephalosporins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Cephems
• Direct Parent: Cephalosporins
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alkylarylthioethers Pyridines and derivatives 1,3-thiazines Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Azetidines Thiohemiaminal derivatives Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Aryl thioether - Alkylarylthioether - Pyridine - Meta-thiazine - Heteroaromatic compound - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Azetidine - Azacycle - Dialkylthioether - Sulfenyl compound - Hemithioaminal - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as cephalosporins. These are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof.
• External Descriptors: Not available

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(인간)

CA5A Tclin Carbonic anhydrase 5A, mitochondrial (1 Activities)

Discover Target: CA5A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 381.400 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 381.045 Da
• Monoisotopic Mass: 381.045 Da
• Topological Polar Surface Area: 170.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 606.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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