C3 - Moligand™, ≥98%(HPLC) , Inhibitor of mPGES1, CAS No.1268709-57-4, Inhibitor of mPGES1

CAS: 1268709-57-4 Cat. No.: C287028 Fórmula: C₂₃H₃₄N₄O Peso molecular: 382.54

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

N-Cyclopentyl-1-[5,6-dimethyl-1-(1-methylethyl)-1H-benzimidazol-2-yl]-4-piperidinecarboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

N-Cyclopentyl-1-[5,6-dimethyl-1-(1-methylethyl)-1H-benzimidazol-2-yl]-4-piperidinecarboxamide

Especificações e pureza

Moligand™, ≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

Selective microsomal prostaglandin E synthase 1 (mPGES-1) inhibitor (IC50values are 90 and 900 nM for rat and human mPGES-1, respectively). Displays selectivity for mPGES-1 over COX-1, COX-2, PGIS, hPGDS and iPGDS (% inhibition values are 15, 18, 0, 0 and

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of mPGES1

Pureza

≥98%(HPLC)

Nomes e identificadores

Pubchem Sid

528763657

Sorrisos canónicos

CC1=CC2=C(C=C1C)N(C(=N2)N3CCC(CC3)C(=O)NC4CCCC4)C(C)C

IUPAC Name

N-cyclopentyl-1-(5,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)piperidine-4-carboxamide

InChIKey

FPPVJOTXZIRXTF-UHFFFAOYSA-N

INCHI

1S/C23H34N4O/c1-15(2)27-21-14-17(4)16(3)13-20(21)25-23(27)26-11-9-18(10-12-26)22(28)24-19-7-5-6-8-19/h13-15,18-19H,5-12H2,1-4H3,(H,24,28)

SMILES isoméricas

CC1=CC2=C(C=C1C)N(C(=N2)N3CCC(CC3)C(=O)NC4CCCC4)C(C)C

Peso molecular

382.54

Reaxy-Rn

21287154

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21287154&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Piperidinecarboxamides Dialkylarylamines N-substituted imidazoles Benzenoids Aminoimidazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Piperidinecarboxamide - Dialkylarylamine - Aminoimidazole - Benzenoid - Piperidine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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

Alvos associados (humanos)

PTGES Tchem Prostaglandin E synthase (5 Activities)

Discover Target: PTGES

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

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

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

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

Alvos associados (não humanos)

PTGES Prostaglandin E synthase (10 Activities)

Discover Target: PTGES

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

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 19.13, Max Conc. mM: 50; Solvent:ethanol, Max Conc. mg/mL: 38.25, Max Conc. mM: 100
• Peso molecular: 382.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 382.273 Da
• Monoisotopic Mass: 382.273 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 539.000
• 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