JMS-17-2 - Moligand™, ≥98% , Antagonist of CX 3CR1, CAS No.1380392-05-1, Antagonist of CX 3CR1

CAS: 1380392-05-1 Cat. No.: J412197 Molecular Weight: 419.95

GRADE & PURITY Moligand™, ≥98%

Synonyms

5-(3-(4-(4-chlorophenyl)piperidin-1-yl)propyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

JMS-17-2 JMS-17-2 is a potent and selective small-molecule antagonist of CX3C chemokine receptor 1 (CX3CR1/GPR13) with IC50 of 0.32 nM. JMS-17-2 is used in the research of metastatic disease in breast cancer patients.

Targets

GPR13 (Cell-free assay) 0.32 nM

Specifications

Synonyms

5-(3-(4-(4-chlorophenyl)piperidin-1-yl)propyl)pyrrolo[1, 2-a]quinoxalin-4(5H)-one

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

JMS-17-2 is a potent and selective small-molecule antagonist of CX3C chemokine receptor 1 (CX3CR1/GPR13) with IC50 of 0.32 nM. JMS-17-2 is used in the research of metastatic disease in breast cancer patients.

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

ANTAGONIST

Mechanism of action

Antagonist of CX 3CR1

Purity

≥98%

Product Properties

• ALogP: 5.224
• hba_count: 1
• Rotatable Bond: 5

Names and Identifiers

• Pubchem Sid: 504771588
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771588
• Canonical Smiles: C1CN(CCC1C2=CC=C(C=C2)Cl)CCCN3C4=CC=CC=C4N5C=CC=C5C3=O
• IUPAC Name: 5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one
• InChIKey: WOSMCMULWWHMIV-UHFFFAOYSA-N
• INCHI: 1S/C25H26ClN3O/c26-21-10-8-19(9-11-21)20-12-17-27(18-13-20)14-4-16-29-23-6-2-1-5-22(23)28-15-3-7-24(28)25(29)30/h1-3,5-11,15,20H,4,12-14,16-18H2
• Isomeric SMILES: C1CN(CCC1C2=CC=C(C=C2)Cl)CCCN3C4=CC=CC=C4N5C=CC=C5C3=O
• Molecular Weight: 419.95
• Reaxy-Rn: 22550723
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22550723&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinoxalines
          • Level6 Pyrroloquinoxalines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinoxalines
• Direct Parent: Pyrroloquinoxalines
• Alternative Parents: Phenylpiperidines Pyrrolopyrazines Chlorobenzenes Aralkylamines Pyrazines Aryl chlorides Pyrroles Heteroaromatic compounds Trialkylamines Lactams Azacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrroloquinoxaline - Phenylpiperidine - Pyrrolopyrazine - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Piperidine - Pyrazine - Benzenoid - Pyrrole - Heteroaromatic compound - Lactam - Tertiary amine - Tertiary aliphatic amine - Azacycle - Amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrroloquinoxalines. These are organic heterocyclic compounds containing a pyrrole ring fused to a quinoxaline ring system.
• 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)

CX3CR1 Tchem CX3C chemokine receptor 1 (0 Activities)

Discover Target: CX3CR1

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

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

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

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

Discover Target: ADRA2A

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

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

Discover Target: AGTR1

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

S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

Discover Target: S1PR1

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)

Discover Target: C5AR1

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

U2OS (164939 Activities)

Explore this target

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

CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 Activities)

Discover Target: CX3CR1

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

FPR2 Tchem Lipoxin A4 receptor (3472 Activities)

Discover Target: FPR2

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

FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)

Discover Target: FFAR4

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

GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)

Discover Target: GPR35

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

HEK-293T (167025 Activities)

Explore this target

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

Associated Targets(non-human)

Aplnr Apelin receptor (201 Activities)

Discover Target: Aplnr

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

Gpr119 Glucose-dependent insulinotropic receptor (270 Activities)

Discover Target: Gpr119

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 10 mg/mL (23.81 mM); Ethanol: 10 mg/mL (23.81 mM); Water: Insoluble
• Sensitivity: Light sensitive
• DMSO(mg / mL) Max Solubility: 40
• DMSO(mM) Max Solubility: 95.2494344564829
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 419.900 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 419.176 Da
• Monoisotopic Mass: 419.176 Da
• Topological Polar Surface Area: 28.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 585.000
• 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