RS504393 - Moligand™, ≥98%(HPLC) , Antagonist of CCR2, CAS No.300816-15-3, Antagonist of CCR2

CAS: 300816-15-3 Cat. No.: R169388 Molecular Weight: 417.5 EC Number: 803-392-9 PubChem CID: 9953769

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

Spiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-one,6-methyl-1'-[2-(5-methyl-2-phenyl-4-oxazolyl)ethyl]- | BDBM50133111 | NSC10550 | RS 504393 | EX-A8014F | NCGC00167758-06 | 6-methyl-1'-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-dihydrospiro[3,1-ben

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Spiro[4H-3, 1-benzoxazine-4, 4'-piperidin]-2(1H)-one, 6-methyl-1'-[2-(5-methyl-2-phenyl-4-oxazolyl)ethyl]- | BDBM50133111 | NSC10550 | RS 504393 | EX-A8014F | NCGC00167758-06 | 6-methyl-1'-[2-(5-methyl-2-phenyl-1, 3-oxazol-4-yl)ethyl]-1, 2-dihydrospiro[3, 1-ben

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

RS504393 helps to increase the analgesic potency of morphine and buprenorphine in neuropathic rats. RS504393 has the ability to block the upregulation of pronociceptive factors, like IL-1 (interlukin 1) β, IL-18 (interlukin 18), IL-6 (interlukin 6) and in

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.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of CCR2

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: 504765148
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765148
• Canonical Smiles: CC1=CC2=C(C=C1)NC(=O)OC23CCN(CC3)CCC4=C(OC(=N4)C5=CC=CC=C5)C
• IUPAC Name: 6-methyl-1'-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
• InChIKey: ODNICNWASXKNNQ-UHFFFAOYSA-N
• INCHI: 1S/C25H27N3O3/c1-17-8-9-22-20(16-17)25(31-24(29)27-22)11-14-28(15-12-25)13-10-21-18(2)30-23(26-21)19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3,(H,27,29)
• Isomeric SMILES: CC1=CC2=C(C=C1)NC(=O)OC23CCN(CC3)CCC4=C(OC(=N4)C5=CC=CC=C5)C
• WGK Germany: 3
• PubChem CID: 9953769
• Molecular Weight: 417.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: Benzoxazines 2,4,5-trisubstituted oxazoles Aralkylamines Piperidines Benzene and substituted derivatives Heteroaromatic compounds Carbamate esters Trialkylamines Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,3-oxazole - Benzoxazine - 2,4,5-trisubstituted 1,3-oxazole - Aralkylamine - Monocyclic benzene moiety - Piperidine - Benzenoid - Carbamic acid ester - Heteroaromatic compound - Carbonic acid derivative - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl 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(Human)

CCR2 Tchem C-C chemokine receptor type 2 (3 Activities)

Discover Target: CCR2

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

CCR2 Tchem C-C chemokine receptor type 2 (5628 Activities)

Discover Target: CCR2

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

HepG2 (196354 Activities)

Explore this target

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 417.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 417.205 Da
• Monoisotopic Mass: 417.205 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 630.000
• 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