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PF-00835231 - 10mM in DMSO, high purity , CAS No.870153-29-0
Basic Description
Synonyms
PF-00835231 | 870153-29-0 | B5R5IQ1D64 | PF00835231 | PF-835231 | (3S)-3-(((2S)-2-((4-Methoxy-1H-indole-2-carbonyl)amino)-4-methylpentanoyl)amino)-2-oxo-4-((3S)-2-oxopyrrolidin-3-yl)butanol | (3S)-3-((N-((4-Methoxy-1H-indol-2-yl)carbonyl)-L-leucyl)amino)-2-oxo-4-((3S
Specifications & Purity
Moligand™, 10mM in DMSO
Biochemical and Physiological Mechanisms
PF-00835231 is a 3CLpro (Mpro ) inhibitor that may targets SARS-CoV-2 protease 3CLpro as a potential new treatment for COVID-19.
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Moligand™
Product Description
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
3CLpro
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
Taxonomic Classification
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.
Product Properties
ALogP
1.107
HBD Count
5
Rotatable Bond
11
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
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
INCHI
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
InChIKey
QDIMHKWNHMVDJB-WBAXXEDZSA-N
Smiles
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(=O)CO)NC(=O)C2=CC3=C(N2)C=CC=C3OC
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
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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