CJ-042794 - Moligand™, ≥98% , Antagonist of EP 4 receptor, CAS No.847728-01-2, Antagonist of EP 4 receptor

CAS: 847728-01-2 Cat. No.: C608576 Molecular Weight: 413.84 PubChem CID: 11524454

GRADE & PURITY Moligand™, ≥98%

Synonyms

4-((S)-1-(2-(4-Fluorophenoxy)-5-chlorobenzamido) ethyl)benzoic acid | Benzoic acid, 4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]ethyl]- | 1-Methyl-2-(tributylstannyl)-1H-pyrole | CHEBI:191023 | 4-((1S)-1-{[5-CHLORO-2-(4-FLUOROPHENOXY)BENZOYL]AMI

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CJ-42794 (CJ-042794) is a selective antagonist of prostaglandin E receptor subtype 4 (EP4). It inhibits [3H]-PGE2 binding to the human EP4 receptor (a mean pKi: 8.5). CJ-42794 is a binding affinity that was at least 200-fold more selective for the human EP4 receptor than other human EP receptor subtypes (EP1, EP2, and EP3) (IC50 : 8.5 (pKi )).

Specifications

Synonyms

4-((S)-1-(2-(4-Fluorophenoxy)-5-chlorobenzamido) ethyl)benzoic acid | Benzoic acid, 4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]ethyl]- | 1-Methyl-2-(tributylstannyl)-1H-pyrole | CHEBI:191023 | 4-((1S)-1-{[5-CHLORO-2-(4-FLUOROPHENOXY)BENZOYL]AMI

Specifications & Purity

Moligand™, ≥98%

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 EP 4 receptor

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528763745
• Canonical Smiles: CC(C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(C=CC(=C2)Cl)OC3=CC=C(C=C3)F
• IUPAC Name: 4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid
• InChIKey: MWBNCZHVEXULBD-ZDUSSCGKSA-N
• INCHI: 1S/C22H17ClFNO4/c1-13(14-2-4-15(5-3-14)22(27)28)25-21(26)19-12-16(23)6-11-20(19)29-18-9-7-17(24)8-10-18/h2-13H,1H3,(H,25,26)(H,27,28)/t13-/m0/s1
• Isomeric SMILES: C[C@@H](C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(C=CC(=C2)Cl)OC3=CC=C(C=C3)F
• PubChem CID: 11524454
• Molecular Weight: 413.84

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 N-benzylbenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: N-benzylbenzamides
• Alternative Parents: Diphenylethers Diarylethers 3-halobenzoic acids and derivatives Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Chlorobenzenes Fluorobenzenes Aryl fluorides Aryl chlorides Secondary carboxylic acid amides Carboxylic acids Organic oxides Organochlorides Organofluorides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-benzylbenzamide - Diphenylether - Diaryl ether - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid - Phenoxy compound - Phenol ether - Benzoyl - Fluorobenzene - Halobenzene - Chlorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Ether - Organofluoride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl 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)

PTGER4 Tclin Prostaglandin E2 receptor EP4 subtype (6 Activities)

Discover Target: PTGER4

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

PTGER2 Tclin Prostanoid EP2 receptor (1730 Activities)

Discover Target: PTGER2

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

PTGER1 Tclin Prostanoid EP1 receptor (1696 Activities)

Discover Target: PTGER1

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

PTGER4 Tclin Prostanoid EP4 receptor (2181 Activities)

Discover Target: PTGER4

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

PTGER3 Tclin Prostanoid EP3 receptor (1985 Activities)

Discover Target: PTGER3

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

Liver (3974 Activities)

Explore this target

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Rattus norvegicus (775804 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: 413.800 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 413.083 Da
• Monoisotopic Mass: 413.083 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 561.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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