Name: PF-00835231 - Moligand™, 10mM in DMSO , CAS No.870153-29-0
SKU: P426549
Availability: InStock

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

CAS: 870153-29-0 Cat. No.: P426549 분자식: C₂₄H₃₂N₄O₆ 분자량: 472.53 PubChem CID: 11561899

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PF-00835231 - Moligand™, 10mM in DMSO CAS No(870153-29-0) by Aladdin Scientific

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주문 가능

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

개요 Specifications 제품 특성 이름과 식별자 Documentation Advanced Data Taxonomic Classification 3D 구조 관련 대상(인간) 관련 대상(비인간) 작용 메커니즘 인증서(CoA, COO, BSE/TSE 및 분석 차트) 화학 및 물리적 특성 솔루션 계산기 리뷰

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Why this grade

Moligand™, 10mM in DMSO Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

개요

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

동의어

사양 및 순도

Moligand™, 10mM in DMSO

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

등급

Moligand™

작업 유형

INHIBITOR

제품 특성

ALogP	1.107
HBD 수	5
회전 가능한 결합	11

이름과 식별자

Pubchem Sid	528766590
정식 스마일	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
이성체 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
대체 CAS	870153-29-0
PubChem CID	11561899
MeSH 용어	((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
분자량	472.53

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - 분류 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
분류	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
설명	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
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

3D 구조

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리뷰

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DMSO(mg/mL) 최대 용해도	95
DMSO(mM) 최대 용해도	201.045436268597
물(mg/mL) 최대 용해도	＜1
분자량	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 Å²
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