PF-00446687 - ≥99% , Melanocortin receptor 4 agonist, CAS No.862281-92-3, Melanocortin receptor 4 agonist

CAS: 862281-92-3 Cat. No.: P649028 분자식: C₂₈H₃₆F₂N₂O₂ 분자량: 470.59 PubChem CID: 11328898

GRADE & PURITY ≥99%

Synonyms

(-)-PF-00446687 | 63P236Z73I | HY-10622 | SCHEMBL13525566 | SCHEMBL1921719 | 4-Piperidinol, 1-(((3S,4R)-4-(2,4-difluorophenyl)-1-(1,1-dimethylethyl)-3-pyrrolidinyl)carbonyl)-3,5-dimethyl-4-phenyl-, (3alpha,4alpha,5alpha)- | DB12517 | BDBM50315692 | DTXSID

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

PF-00446687 is a potent, selective melanocortin-4 receptor ( MC4R ) agonist with EC50 of 12 ± 1 nM Pf-446687 is brain penetrant .

In Vitro

PF-00446687 binds MC4 receptor with a K i of 27±4 nM. PF-00446687 has a relatively weak activity at the MC1, MC3, and MC5 receptors with EC 50 s of 1.02±0.30 μM, 1.16±0.35 μM, and 1.98±0.20 μM, respectively. The broad off-target profiles of PF-00446687 are assessed in the CEREP Bioprint wide ligand screening panel, with the most potent binding activities being at the σ receptor (K i =330 nM), the sodium ion channel (K i =690 nM), and the muscarinic M2 receptor (K i =730 nM). MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

Pf-446687 is highly selective for MC4R and is both brain penetrant and stable in vivo. Peripheral administration of the brain penetrant MC3/4R receptor peptide agonist, Melanotan II (MTII), and the highly selective, small molecule MC4R agonist, Pf-446687, enhances partner preference formation in the prairie vole, but not in the non-monogamous meadow vole. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:EC50: 12 ± 1 nM (MC4R)

Specifications

동의어

(-)-PF-00446687 | 63P236Z73I | HY-10622 | SCHEMBL13525566 | SCHEMBL1921719 | 4-Piperidinol, 1-(((3S,4R)-4-(2,4-difluorophenyl)-1-(1,1-dimethylethyl)-3-pyrrolidinyl)carbonyl)-3,5-dimethyl-4-phenyl-, (3alpha,4alpha,5alpha)- | DB12517 | BDBM50315692 | DTXSID

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

PF-00446687 is a potent, selective melanocortin-4 receptor ( MC4R ) agonist with EC50 of 12u2009±u20091 nM. Pf-446687 is brain penetrant.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

AGONIST

작동 메커니즘

Melanocortin receptor 4 agonist

순수함

≥99%

제품 특성

• ALogP: 4.5

이름과 식별자

• 정식 스마일: CC1CN(CC(C1(C2=CC=CC=C2)O)C)C(=O)C3CN(CC3C4=C(C=C(C=C4)F)F)C(C)(C)C
• IUPAC Name: [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
• InChIKey: WHPJOAUPIZDJNX-YTEQHECZSA-N
• INCHI: 1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28?/m0/s1
• 이성체 SMILES: C[C@@H]1CN(C[C@@H](C1(C2=CC=CC=C2)O)C)C(=O)[C@@H]3CN(C[C@H]3C4=C(C=C(C=C4)F)F)C(C)(C)C
• 대체 CAS: 862281-92-3
• PubChem CID: 11328898
• MeSH 용어: 1-((1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)carbonyl)-3,5-dimethyl-4-phenylpiperidin-4-ol;PF 00446687;PF-00446687;PF-446687;PF00446687
• 분자량: 470.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenylpyrrolidines N-acylpiperidines Pyrrolidinecarboxamides Aralkylamines Fluorobenzenes Aryl fluorides N-alkylpyrrolidines Tertiary carboxylic acid amides Tertiary alcohols Pyrroles Trialkylamines Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organofluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - 3-phenylpyrrolidine - N-acyl-piperidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-3-carboxamide - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Tertiary carboxylic acid amide - Pyrrole - Tertiary alcohol - Pyrrolidine - Amino acid or derivatives - Tertiary amine - Carboxamide group - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Alcohol - Organohalogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Amine - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO : 62.5 mg/mL (132.81 mM; Need ultrasonic)
• 분자량: 470.600 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 470.274 Da
• Monoisotopic Mass: 470.274 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 708.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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