Arbidol HCl - ≥99% , CAS No.131707-23-8

CAS: 131707-23-8 Cat. No.: A129366 분자식: C₂₂H₂₅BrN₂O₃S.HCl 분자량: 513.88 EC 번호: 680-680-9

GRADE & PURITY ≥99%

Synonyms

Umifenovir hydrochloride | 3',4',5',6',7',8'-hexahydro-1'H-spiro[cyclohexane-1,2'-quinazoline]-4'-one | SW154718-2 | SR-01000407641-1 | MFCD00344795 | FT-0679910 | Umifenovir HCl; Umifenovir hydrochloride | ethyl 6-bromo-4-((dimethylamino)methyl)-5-hydrox

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

Umifenovir hydrochloride | 3',4',5',6',7',8'-hexahydro-1'H-spiro[cyclohexane-1,2'-quinazoline]-4'-one | SW154718-2 | SR-01000407641-1 | MFCD00344795 | FT-0679910 | Umifenovir HCl; Umifenovir hydrochloride | ethyl 6-bromo-4-((dimethylamino)methyl)-5-hydrox

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

Broad-spectrum indole-based antiviral that has demonstrated activity against a number of enveloped and non-enveloped viruses. Used clinically to treat influenza.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

참고

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.

순수함

≥99%

이름과 식별자

• Pubchem Sid: 508815090
• 정식 스마일: CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=CC=C3.Cl
• IUPAC Name: ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;hydrochloride
• InChIKey: OMZHXQXQJGCSKN-UHFFFAOYSA-N
• INCHI: 1S/C22H25BrN2O3S.ClH/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3;/h6-11,26H,5,12-13H2,1-4H3;1H
• 이성체 SMILES: CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=CC=C3.Cl
• WGK 독일: 3
• 분자량: 513.88
• Reaxy-Rn: 5469513
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5469513&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Hydroxyindoles N-alkylindoles Indoles Thiophenol ethers Pyrrole carboxylic acids and derivatives O-bromophenols Alkylarylthioethers Aralkylamines Aryl bromides Benzene and substituted derivatives N-methylpyrroles Heteroaromatic compounds Vinylogous amides Carboxylic acid esters Amino acids and derivatives Trialkylamines Sulfenyl compounds Azacyclic compounds Organooxygen compounds Hydrochlorides Hydrocarbon derivatives Organobromides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - N-alkylindole - Hydroxyindole - Indole - 2-halophenol - Aryl thioether - 2-bromophenol - Pyrrole-3-carboxylic acid or derivatives - Thiophenol ether - Phenol - Alkylarylthioether - Aralkylamine - Benzenoid - Aryl bromide - Aryl halide - Monocyclic benzene moiety - N-methylpyrrole - Substituted pyrrole - Vinylogous amide - Heteroaromatic compound - Pyrrole - Amino acid or derivatives - Tertiary aliphatic amine - Carboxylic acid ester - Tertiary amine - Thioether - Carboxylic acid derivative - Azacycle - Sulfenyl compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Organooxygen compound - Organosulfur compound - Amine - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• 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(비인간)

Influenza B virus (2113 Activities)

Explore this target

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

Influenza A virus (11224 Activities)

Explore this target

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

MDCK (10148 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in Chloroform (3 mg/ml) and Methanol (5 mg/ml); DMSO 103 mg/mL Water <1 mg/mL Ethanol 22 mg/mL
• 감도: Moisture sensitive
• 녹는점(°C): 133-137°C
• 분자량: 513.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 512.054 Da
• Monoisotopic Mass: 512.054 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 546.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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. Ziwei Guo, Huan He, Kunqian Liu, Shicheng Yang, Zihui Li, Chaochao Lai, Zhicheng Liao, Xiaomin Ren, Bin Huang, Xuejun Pan.  (2023)  Sunlight-induced degradation of COVID-19 antivirals arbidol in natural aquatic environments: Mechanisms, pathways and toxicity.  JOURNAL OF ENVIRONMENTAL MANAGEMENT,      [PMID:37769471] [10.1016/j.jenvman.2023.119113]

2. Runhong Zhou, Jianan Hu, Jingnan Qiu, Shengsheng Lu, Haixing Lin, Ruifeng Huang, Shaofen Zhou, Guoqing Huang, Jian He.  (2023)  Phenolic compound SG-1 from Balanophora harlandii and its derivatives exert anti-influenza A virus activity via activation of the Nrf2/HO-1 pathway.  BIOCHEMICAL PHARMACOLOGY,      [PMID:36918045] [10.1016/j.bcp.2023.115495]