Cefcapene - Moligand™ , CAS No.135889-00-8

CAS: 135889-00-8 Cat. No.: C346915 Molecular Weight: 453.49

GRADE & PURITY Moligand™

Synonyms

Cefcapene | cefcapenum | Flomox (cefcapene pivoxil) | UNII-4D5D3422MW | (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | Cefcapene (INN) | AKOS015915643 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Cefcapene | cefcapenum | Flomox (cefcapene pivoxil) | UNII-4D5D3422MW | (6R, 7R)-7-[[(Z)-2-(2-amino-1, 3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | Cefcapene (INN) | AKOS015915643 |

Specifications & Purity

Moligand™

Storage

Room temperature

Shipped In

Normal

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: CCC=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O
• IUPAC Name: (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• InChIKey: HJJRIJDTIPFROI-NVKITGPLSA-N
• INCHI: 1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1
• Isomeric SMILES: CC/C=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O
• Molecular Weight: 453.49
• Reaxy-Rn: 37816247
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37816247&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactams
      • Subclass Beta lactams
        • Level5 Cephems
          • Level6 Cephalosporins
            • Level7 Cephalosporin 3'-carbamates

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Cephems - Cephalosporins
• Direct Parent: Cephalosporin 3'-carbamates
• Alternative Parents: N-acyl-alpha amino acids and derivatives 2,4-disubstituted thiazoles N-acyl amines 2-amino-1,3-thiazoles 1,3-thiazines Carbamate esters Heteroaromatic compounds Tertiary carboxylic acid amides Organic carbonic acids and derivatives Azetidines Amino acids Secondary carboxylic acid amides Thiohemiaminal derivatives Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin 3'-carbamate - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - 2,4-disubstituted 1,3-thiazole - Meta-thiazine - N-acyl-amine - 1,3-thiazol-2-amine - Tertiary carboxylic acid amide - Thiazole - Carbamic acid ester - Azole - Heteroaromatic compound - Amino acid - Carbonic acid derivative - Carboxamide group - Azetidine - Secondary carboxylic acid amide - Amino acid or derivatives - Azacycle - Dialkylthioether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hemithioaminal - Thioether - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cephalosporin 3'-carbamates. These are cephalosporins that are substituted at the 3'-position by a carbamate group.
• 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

Associated Targets(non-human)

Haemophilus influenzae (8812 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 453.500 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 453.078 Da
• Monoisotopic Mass: 453.078 Da
• Topological Polar Surface Area: 231.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 831.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1