Ro 61-8048 - ≥98%(HPLC) , CAS No.199666-03-0

CAS: 199666-03-0 Cat. No.: R168334 Molecular Weight: 421.45 EC Number: 694-353-3 PubChem CID: 5282337

GRADE & PURITY ≥98%(HPLC)

Synonyms

HB0556 | Ro 61-8048, >=98% (HPLC) | EX-A805 | Ro-61-8048 | Ro61-8048 | DTXSID20415218 | Ro 61-8048 | 3,4-dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide | FT-0700256 | A899508 | C17H15N3O6S2 | SB19626 | NDPBMCKQJOZAQX-UHFFFAOYSA-N | 3,4-Dime

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product Application：

Ro 61-8048 has been used as a kynurenine 3-monooxygenase (KMO) inhibitor to study its effects on nicotinamide adenine dinucleotide (NAD+) concentration in hepatocytes of mice.

Specifications

Synonyms

HB0556 | Ro 61-8048, >=98% (HPLC) | EX-A805 | Ro-61-8048 | Ro61-8048 | DTXSID20415218 | Ro 61-8048 | 3, 4-dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide | FT-0700256 | A899508 | C17H15N3O6S2 | SB19626 | NDPBMCKQJOZAQX-UHFFFAOYSA-N | 3, 4-Dime

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and competitive kynurenine 3-hydroxylase inhibitor (IC 50 = 37 nM). Shows antidystonic, anticonvulsant and neuroprotective effects in vivo. Orally active.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Note

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.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504763418
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763418
• Canonical Smiles: COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=CS2)C3=CC(=CC=C3)[N+](=O)[O-])OC
• IUPAC Name: 3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
• InChIKey: NDPBMCKQJOZAQX-UHFFFAOYSA-N
• INCHI: 1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
• Isomeric SMILES: COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=CS2)C3=CC(=CC=C3)[N+](=O)[O-])OC
• WGK Germany: 3
• PubChem CID: 5282337
• Molecular Weight: 421.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Dimethoxybenzenes Benzenesulfonyl compounds Nitrobenzenes Phenoxy compounds Anisoles Nitroaromatic compounds 2,4-disubstituted thiazoles Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dimethoxybenzene - O-dimethoxybenzene - Benzenesulfonamide - Nitrobenzene - Benzenesulfonyl group - Phenoxy compound - Methoxybenzene - Phenol ether - Nitroaromatic compound - Anisole - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Organosulfonic acid amide - Sulfonyl - Thiazole - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Azole - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Ether - Azacycle - Organic oxoazanium - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• External Descriptors: C-nitro compound

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)

KMO Tchem Kynurenine 3-monooxygenase (3 Activities)

Discover Target: KMO

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

KMO Tchem Kynurenine 3-monooxygenase (379 Activities)

Discover Target: KMO

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

Liver (3974 Activities)

Explore this target

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mus musculus (284745 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Plasma (328 Activities)

Explore this target

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

Liver microsome (341 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: 421.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 421.04 Da
• Monoisotopic Mass: 421.04 Da
• Topological Polar Surface Area: 160.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 638.000
• 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: 1

References

1. Shun Deng, Enming Zhang, Yunyang Zhao, Hao Guo, Lan Luo, Song Yi, Bingxin Zheng, Xiaoyuan Mu, Kezhu Yuan, Xuangen Deng, Haibo Rong, Yanbo Ma, Wanping Bian, Hai Shen.  (2024)  Graphene oxide quantum dots (GOQDs) induce behavioral disorders via the disturbance of kynurenine pathway in zebrafish larvae.  COMPARATIVE BIOCHEMISTRY AND PHYSIOLOGY C-TOXICOLOGY & PHARMACOLOGY,      [PMID:38403007] [10.1016/j.cbpc.2024.109865]