Doxycycline hydrochloride - Moligand™, ≥95% , CAS No.10592-13-9

CAS: 10592-13-9 Cat. No.: D302150 Summenformel: C₂₂H₂₄N₂O₈·HCl Molekulargewicht: 480.9 EG-Nummer: 234-198-7

GRADE & PURITY Moligand™, ≥95%

Synonyms

CHEBI:652992 | Doxycycline hyclate | DTXSID1045405 | 4182Z6T2ET | Doxycycline HCl | Doxigalumicina | NSC-756751 | Doxycycline (hydrochloride) | Doxycycline hydrochloride | Doxylin | Doxycycline, HCl | Vibramycin (TN) | Vibramycin hydrochloride | Vibramyci

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Übersicht

Doxycycline hydrochloride, an antibiotic, is a broad-spectrum metalloproteinase (MMP) inhibitor[1]. Doxycycline hydrochloride shows antibacterial activity and anti-cancer cell proliferation activity

Specifications

Synonyme

CHEBI:652992 | Doxycycline hyclate | DTXSID1045405 | 4182Z6T2ET | Doxycycline HCl | Doxigalumicina | NSC-756751 | Doxycycline (hydrochloride) | Doxycycline hydrochloride | Doxylin | Doxycycline, HCl | Vibramycin (TN) | Vibramycin hydrochloride | Vibramyci

Spezifikationen & Reinheit

Moligand™, ≥95%

Biochemische und physiologische Mechanismen

Broad spectrum tetracycline derivative with similar antimicrobial activity. Blocks binding of aminoacyl-tRNA to the mRNA-ribosome complex, thereby inhibiting protein synthesis. Potent MMP (matrix metalloproteinase) inhibitor. Inhibits collagenase activity

Storage

Store at 2-8°C,Argon charged,Desiccated

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

INHIBITOR

Hinweis

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

488201701

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488201701

Kanonisches Lächeln

CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl

IUPAC Name

(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

InChIKey

PTNZGHXUZDHMIQ-CVHRZJFOSA-N

INCHI

1S/C22H24N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31);1H/t7-,10+,14+,15-,17-,22-;/m0./s1

Isomere SMILES

C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl

Alternative CAS-Nummer

100929-47-3；24390-14-5

Molekulargewicht

480.9

Reaxy-Rn

37256518

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37256518&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Tetracyclines

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Tetracyclines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracyclines
• Alternative Parents: Naphthols and derivatives Cyclohexenones Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Tertiary alcohols Trialkylamines Secondary alcohols Cyclic alcohols and derivatives Polyols Enols Carboximidic acids Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetracycline - 1-naphthol - Naphthalene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Cyclohexenone - Aralkylamine - Benzenoid - Vinylogous acid - Tertiary alcohol - Cyclic alcohol - Cyclic ketone - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Ketone - Polyol - Enol - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.
• 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

Zugehörige Ziele (menschlich)

HEK293 (82097 Activities)

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

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

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ABCB11 Tchem Bile salt export pump (2311 Activities)

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ABCC3 Tbio Canalicular multispecific organic anion transporter 2 (718 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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

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ABCC4 Tchem Multidrug resistance-associated protein 4 (785 Activities)

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Zugehörige Ziele (nicht menschlich)

Pseudomonas aeruginosa (123386 Activities)

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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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Salmonella typhi (4293 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Streptomyces thermovulgaris (19 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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SARS-CoV-2 (38078 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water to 50mg/ml. May require warming.
• Empfindlichkeit: Moisture sensitive
• Flammpunkt (°C): 87℃
• Siedepunkt (°C): 762.6°C at 760 mmHg
• Schmelzpunkt (°C): 195-201℃
• Molekulargewicht: 480.900 g/mol
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 480.13 Da
• Monoisotopic Mass: 480.13 Da
• Topological Polar Surface Area: 182.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 956.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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