PF-00835231 - Moligand™, ≥98% , CAS No.870153-29-0

CAS: 870153-29-0 Cat. No.: P414478 Fórmula: C₂₄H₃₂N₄O₆ Peso molecular: 472.53 PubChem CID: 11561899

GRADE & PURITY Moligand™, ≥98%

Synonyms

(S)-3-((S)-2-(4-Methoxy-1H-indole-2-carboxamido)-4-methylpentanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanol | compound 4 [Hoffman et al., 2020] | PF00835231 | PF-00835231 | N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

PF-00835231 PF-00835231 is a 3CL pro (M pro ) inhibitor that may targets SARS-CoV-2 protease 3CL pro as a potential new treatment for COVID-19.

Targets

3CL^pro

In vitro

A time-of-drug-addition approach delineates the timing of early SARS-CoV-2 life cycle steps in A549^+ACE2 cells and validates PF-00835231\'s early time of action. In a model of the human polarized airway epithelium, PF-00835231 potently inhibits SARS-CoV-2 at low micromolar concentrations. PF-00835231 exhibits the potential as an effective SARS-CoV-2 antiviral.

Cell Research(from reference)

Cell lines：A549 cells, human airway epithelial cultures (HAEC) 

Concentrations：1 nM-10 μM 

Incubation Time：0-4 h 

Specifications

Sinónimos

(S)-3-((S)-2-(4-Methoxy-1H-indole-2-carboxamido)-4-methylpentanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanol | compound 4 [Hoffman et al., 2020] | PF00835231 | PF-00835231 | N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

PF-00835231 is a 3CL^pro (M^pro) inhibitor that may targets SARS-CoV-2 protease 3CL^pro as a potential new treatment for COVID-19.

Condiciones de almacenamiento de almacenamiento

Protected from light,Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Pureza

≥98%

Propiedades del producto

• ALogP: 1.107
• Recuento HBD: 5
• Enlace rotable: 11

Nombres e identificadores

• Pubchem Sid: 504766552
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766552
• Sonrisas canónicas: CC(C)CC(C(=O)NC(CC1CCNC1=O)C(=O)CO)NC(=O)C2=CC3=C(N2)C=CC=C3OC
• IUPAC Name: N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• InChIKey: QDIMHKWNHMVDJB-WBAXXEDZSA-N
• INCHI: 1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
• Isómeros SMILES: CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO)NC(=O)C2=CC3=C(N2)C=CC=C3OC
• CAS alternativo: 870153-29-0
• PubChem CID: 11561899
• Términos de entrada MeSH: ((3S)-3-((2S)-2-((4-methoxy-1H-indol-2-yl)formamido)-4-methylpentanamido)-2-oxo-4-((3S)-2-oxopyrrolidin-3-yl)butoxy)phosphonic acid;(14C)-PF-07304814;14C labeled PF-07304814;14C-PF-07304814;4-methoxy-N-((2S)-4-methyl-1-oxo-1-(((2S)-3-oxo-1-((3S)-2-oxopyrr
• Peso molecular: 472.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Leucine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Leucine and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Indolecarboxamides and derivatives Indoles Pyrrole carboxamides 2-heteroaryl carboxamides Anisoles Alkyl aryl ethers Substituted pyrroles Pyrrolidine-2-ones N-acyl amines Monosaccharides Alpha-hydroxy ketones Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Leucine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Indolecarboxamide derivative - Indolecarboxylic acid derivative - Indole - Indole or derivatives - 2-heteroaryl carboxamide - Anisole - Phenol ether - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Alkyl aryl ether - Fatty acyl - 2-pyrrolidone - Pyrrolidone - Benzenoid - Substituted pyrrole - Fatty amide - Monosaccharide - N-acyl-amine - Pyrrolidine - Pyrrole - Alpha-hydroxy ketone - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Ketone - Lactam - Ether - Azacycle - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Primary alcohol - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Objetivos asociados (humanos)

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

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ELANE Tclin Leukocyte elastase (8173 Activities)

Discover Target: ELANE

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CTSD Tchem Cathepsin D (3201 Activities)

Discover Target: CTSD

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

CASP2 Tchem Caspase-2 (173 Activities)

Discover Target: CASP2

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

CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

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Huh-7 (12904 Activities)

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MRC5 (9203 Activities)

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H9 (1832 Activities)

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HEK-293T (167025 Activities)

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H1-HeLa (123 Activities)

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Objetivos asociados (no humanos)

pol Human immunodeficiency virus type 1 protease (9113 Activities)

Discover Target: pol

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

CTSL Cathepsin L (58 Activities)

Discover Target: CTSL

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Human immunodeficiency virus 1 (70413 Activities)

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Hepatitis C virus (23859 Activities)

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rhinovirus B14 (1052 Activities)

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rhinovirus A16 (69 Activities)

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Human coronavirus 229E (235 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Vero 76 (245 Activities)

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Middle East respiratory syndrome-related coronavirus (220 Activities)

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SARS-CoV-2 (38078 Activities)

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SARS-CoV (424 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 95 mg/mL (201.04 mM); Ethanol: 95 mg/mL (201.04 mM); Water: Insoluble
• Sensibilidad: Light sensitive
• DMSO (mg/ml) Solubilidad máxima: 95
• DMSO (mM) Solubilidad máxima: 201.045436268597
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 472.500 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 472.232 Da
• Monoisotopic Mass: 472.232 Da
• Topological Polar Surface Area: 150.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 760.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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