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

CAS: 300815-41-2 Cat. No.: R335959 Formula: C₂₁H₂₁F₃N₂O₂ Peso molecolare: 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-benzoxazina-4,4'-piperidina]-2(1H)-one--idrogeno cloruro (1/1) | BCP18408 | RS-102895 HCl | 1

Storage

Conservare a 2-8°C, essiccato

Shipped In

Ghiaccio umido

Panoramica

RS 102895 cloridrato è un antagonista selettivo del recettore delle chemochine CKR-2B (CCR2) (i valori IC|50| sono 0,36 e 17,8 μM per l'inibizione di CKR-2B e CKR-1 ricombinanti umani (recettori CCR2b e CCR1) rispettivamente). Blocca l'afflusso di calcio e la chemiotassi stimolata da MCP-1 con valori IC|50|di 32 nM e 1,7 μM rispettivamente. Inibisce gli α|1A|-AR, α|1D|-AR e SR-1A (recettori α1A, α1D e 5-HT|1A).

Specifications

Sinonimi

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-benzoxazina-4,4'-piperidina]-2(1H)-one--idrogeno cloruro (1/1) | BCP18408 | RS-102895 HCl | 1

Specifiche e purezza

Moligand™, ≥98%

Condizioni di conservazione di stoccaggio

Conservare a 2-8°C, essiccato

Spedito in

Ghiaccio umido

Grado

Moligand™

Tipo di azione

ANTAGONIST

Meccanismo d'azione

Antagonist of CCR2

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 508811072
• Sorrisi canonici: 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
• Isomeri SMILES: C1CN(CCC12C3=CC=CC=C3NC(=O)O2)CCC4=CC=C(C=C4)C(F)(F)F.Cl
• WGK Germania: 3
• PubChem CID: 16759153
• Peso molecolare: 390.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

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

Obiettivi associati (non umani)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in DMSO (75 mM).
• Sensibilità: Moisture sensitive
• Indice di rifrazione: n20D~1.59 (Predicted)
• Peso molecolare: 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