PF-00835231 - Moligand™, 10mM in DMSO , CAS No.870153-29-0

CAS: 870153-29-0 Cat. No.: P426549 Formula: C₂₄H₃₂N₄O₆ Molecular Weight: 472.53 PubChem CID: 11561899

GRADE & PURITY Moligand™, 10mM in DMSO

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

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

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

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

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

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.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Product Properties

• ALogP: 1.107
• HBD Count: 5
• Rotatable Bond: 11

Names and Identifiers

• Pubchem Sid: 528766590
• Canonical Smiles: 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
• Isomeric 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
• Alternate CAS: 870153-29-0
• PubChem CID: 11561899
• MeSH Entry Terms: ((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
• Molecular Weight: 472.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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
• Description: 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

Associated Targets(Human)

F2 Tclin Thrombin (11687 Activities)

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ELANE Tclin Leukocyte elastase (8173 Activities)

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CTSD Tchem Cathepsin D (3201 Activities)

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CASP2 Tchem Caspase-2 (173 Activities)

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CTSB Tchem Cathepsin B (3822 Activities)

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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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Associated Targets(non-human)

pol Human immunodeficiency virus type 1 protease (9113 Activities)

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CTSL Cathepsin L (58 Activities)

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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)

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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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Mechanisms of Action

Chemical and Physical Properties

• DMSO(mg / mL) Max Solubility: 95
• DMSO(mM) Max Solubility: 201.045436268597
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 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