ALS-8112 - Moligand™,≥98% , CAS No.1445379-92-9

CAS: 1445379-92-9 Cat. No.: A648901 Molecular Weight: 293.68 PubChem CID: 71621663

GRADE & PURITY Moligand™, ≥98%

Synonyms

4-amino-1-((2R,3R,4R,5R)-5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one | Cytidine, 2'-deoxy-2'-fluoro-4'-c-alpha-chloromethyl- | HY-12983 | 1445379-92-9 | ALS-8176 (active form) | CYTIDINE, 2'-DEOXY-2'-FLUOR

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Bioactivity:ALS-8112 is a potent and selective respiratory syncytial virus (RSV) polymerase inhibitor. The 5'-triphosphate form of ALS-8112 inhibits RSV polymerase with an IC50 of 0.02 μM.

Specifications

Synonyms

4-amino-1-((2R, 3R, 4R, 5R)-5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one | Cytidine, 2'-deoxy-2'-fluoro-4'-c-alpha-chloromethyl- | HY-12983 | 1445379-92-9 | ALS-8176 (active form) | CYTIDINE, 2'-DEOXY-2'-FLUOR

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CN(C(=O)N=C1N)C2C(C(C(O2)(CO)CCl)O)F
• IUPAC Name: 4-amino-1-[(2R,3R,4R,5R)-5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• InChIKey: AWSRKKBIPSQHOJ-IBCQBUCCSA-N
• INCHI: 1S/C10H13ClFN3O4/c11-3-10(4-16)7(17)6(12)8(19-10)15-2-1-5(13)14-9(15)18/h1-2,6-8,16-17H,3-4H2,(H2,13,14,18)/t6-,7+,8-,10-/m1/s1
• Isomeric SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@](O2)(CO)CCl)O)F
• Alternate CAS: 1445379-92-9
• PubChem CID: 71621663
• Molecular Weight: 293.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class 2',5'-dideoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: 2',5'-dideoxyribonucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2',5'-dideoxyribonucleosides
• Alternative Parents: Aminopyrimidines and derivatives Pyrimidones Hydropyrimidines Imidolactams Heteroaromatic compounds Oxolanes Secondary alcohols Fluorohydrins Oxacyclic compounds Azacyclic compounds Organic oxides Primary alcohols Hydrocarbon derivatives Primary amines Alkyl fluorides Alkyl chlorides Organochlorides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2',5'-dideoxyribonucleoside - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Pyrimidine - Imidolactam - Oxolane - Heteroaromatic compound - Fluorohydrin - Halohydrin - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Primary alcohol - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxygen compound - Alkyl chloride - Alcohol - Organic nitrogen compound - Amine - Alkyl halide - Alkyl fluoride - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2',5'-dideoxyribonucleosides. These are nucleosides characterized by a purine or pyrimidine base, which is N-linked to a 2',5'-dideoxyribose moiety.
• 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(Human)

MT4 (17854 Activities)

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A549 (127892 Activities)

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HEp-2 (3859 Activities)

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HeLa (62764 Activities)

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POLRMT Tbio DNA-directed RNA polymerase, mitochondrial (57 Activities)

Discover Target: POLRMT

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POLG Tchem DNA polymerase subunit gamma-1/gamma-2 (16 Activities)

Discover Target: POLG

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Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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Human respirovirus 3 (1674 Activities)

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Human orthopneumovirus (392 Activities)

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Rattus norvegicus (775804 Activities)

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Hepatitis C virus (23859 Activities)

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Influenza A virus (11224 Activities)

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Respiratory syncytial virus (3434 Activities)

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Syrian golden hamster (1610 Activities)

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Cynomolgus monkey (4946 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Lung (9 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : ≥ 47 mg/mL (160.04 mM)
• Sensitivity: light sensitive
• Molecular Weight: 293.680 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 293.058 Da
• Monoisotopic Mass: 293.058 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 446.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

References

1. Jian Chen, Dongya Zhang, Yan Zou, Zhongjie Wang, Mingcong Hao, Meng Zheng, Xue Xue, Xiaoxi Pan, Yiqing Lu, Jiefei Wang, Bingyang Shi.  (2018)  Developing a pH-sensitive Al(OH)3 layer-mediated UCNP@Al(OH)3/Au nanohybrid for photothermal therapy and fluorescence imaging in vivo.  Journal of Materials Chemistry B,  6  (47): (7862-7870).  [PMID:32255031] [10.1039/C8TB02213E]