RS 102895 - Moligand™, ≥98% , Antagonist of CCR2, CAS No.300815-41-2, Antagonist of CCR2

CAS: 300815-41-2 Cat. No.: R335959 Molecular Weight: 390.40 PubChem CID: 16759153

GRADE & PURITY Moligand™, ≥98%

Synonyms

1'-[2-[4-(Trifluoromethyl)phenyl]ethyl]-spiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-one HCl | AKOS024456940 | 1'-{2-[4-(Trifluoromethyl)phenyl]ethyl}spiro[3,1-benzoxazine-4,4'-piperidin]-2(1H)-one--hydrogen chloride (1/1) | BCP18408 | RS-102895 HCl | 1

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

RS 102895 Hydrochloride is a CKR-2B (CCR2)-selective chemokine receptor antagonist (IC|50|values are 0.36 and 17.8 μM for inhibition of human recombinant CKR-2B and CKR-1 (CCR2b and CCR1 receptors) respectively). Blocks MCP-1-stimulated calcium influx and chemotaxis with IC|50|values of 32 nM and 1.7 μM respectively. Inhibits α|1A|-AR, α|1D|-AR and SR-1A (α1A, α1D and 5-HT|1A|receptors).

Specifications

Synonyms

1'-[2-[4-(Trifluoromethyl)phenyl]ethyl]-spiro[4H-3, 1-benzoxazine-4, 4'-piperidin]-2(1H)-one HCl | AKOS024456940 | 1'-{2-[4-(Trifluoromethyl)phenyl]ethyl}spiro[3, 1-benzoxazine-4, 4'-piperidin]-2(1H)-one--hydrogen chloride (1/1) | BCP18408 | RS-102895 HCl | 1

Specifications & Purity

Moligand™, ≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCC12C3=CC=CC=C3NC(=O)O2)CCC4=CC=C(C=C4)C(F)(F)F.Cl
• IUPAC Name: 1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;hydrochloride
• InChIKey: KRRISOFSWVKYBF-UHFFFAOYSA-N
• INCHI: 1S/C21H21F3N2O2.ClH/c22-21(23,24)16-7-5-15(6-8-16)9-12-26-13-10-20(11-14-26)17-3-1-2-4-18(17)25-19(27)28-20;/h1-8H,9-14H2,(H,25,27);1H
• Isomeric SMILES: C1CN(CCC12C3=CC=CC=C3NC(=O)O2)CCC4=CC=C(C=C4)C(F)(F)F.Cl
• WGK Germany: 3
• PubChem CID: 16759153
• Molecular Weight: 390.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Trifluoromethylbenzenes Phenethylamines Aralkylamines Piperidines Carbamate esters Trialkylamines Oxacyclic compounds Azacyclic compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Trifluoromethylbenzene - Phenethylamine - Aralkylamine - Monocyclic benzene moiety - Piperidine - Benzenoid - Carbamic acid ester - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
• 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 (1 Activities)

Discover Target: CCR2

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

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

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO (75 mM).
• Sensitivity: Moisture sensitive
• Refractive Index: n20D~1.59 (Predicted)
• Molecular Weight: 426.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 426.132 Da
• Monoisotopic Mass: 426.132 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 552.000
• 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