GC376 - ≥94% , CAS No.1416992-39-6

CAS: 1416992-39-6 Cat. No.: G412410 분자식: C₂₁H₃₀N₃NaO₈S 분자량: 507.53

GRADE & PURITY ≥94%

Synonyms

sodium;(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate | AS-84675 | GC376 sodium | 3-Pyrrolidinepropanesulfonic acid, alpha-hydroxy-beta-(((2S)-4-methyl-1-oxo-2-(((phenylmethoxy)c

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

GC376 GC376 is a 3CLpro (3C-like protease) inhibitor with IC50 of ~ 1.11 μM for the PEDV 3CLpro. GC376 is active against the 3CLpro of multiple coronaviruses, including SARS-CoV.

Targets

PEDV 3CLpro (Cell-free assay) 1.11 μM

Specifications

동의어

sodium;(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate | AS-84675 | GC376 sodium | 3-Pyrrolidinepropanesulfonic acid, alpha-hydroxy-beta-(((2S)-4-methyl-1-oxo-2-(((phenylmethoxy)c

사양 및 순도

≥94%

생화학 및 생리적 메커니즘

GC376 is a 3CLpro (3C-like protease) inhibitor with IC50 of ~ 1.11 μM for the PEDV 3CLpro. GC376 is active against the 3CLpro of multiple coronaviruses, including SARS-CoV.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥94%

제품 특성

• ALogP: -1.095
• hba_count: 4
• HBD 수: 4
• 회전 가능한 결합: 12

이름과 식별자

• Pubchem Sid: 504772138
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772138
• 정식 스마일: CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)[O-])NC(=O)OCC2=CC=CC=C2.[Na+]
• IUPAC Name: sodium;(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate
• InChIKey: BSPJDKCMFIPBAW-JPBGFCRCSA-M
• INCHI: 1S/C21H31N3O8S.Na/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25;/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31);/q;+1/p-1/t15?,16-,17-,20?;/m0./s1
• 이성체 SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-])NC(=O)OCC2=CC=CC=C2.[Na+]
• 분자량: 507.53
• Reaxy-Rn: 37695716
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37695716&ln=

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: Alpha amino acid amides Benzyloxycarbonyls Pyrrolidine-2-ones N-acyl amines Alkanesulfonic acids Sulfonyls Carbamate esters Organosulfonic acids Secondary carboxylic acid amides Lactams Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic sodium salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Leucine or derivatives - Alpha-amino acid amide - Benzyloxycarbonyl - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Pyrrolidone - 2-pyrrolidone - Fatty acyl - Benzenoid - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Carbamic acid ester - Alkanesulfonic acid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Organic alkali metal salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic salt - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic sodium salt - Organic cation - Aromatic heteromonocyclic 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

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

관련 대상(비인간)

Murine hepatitis virus (113 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Feline infectious peritonitis virus (28 Activities)

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

Middle East respiratory syndrome-related coronavirus (220 Activities)

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

SARS-CoV-2 (38078 Activities)

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

SARS-CoV (424 Activities)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 100 mg/mL (197.03 mM); Ethanol: 100 mg/mL (197.03 mM); Water: Insoluble
• DMSO(mg/mL) 최대 용해도: 100
• DMSO(mM) 최대 용해도: 197.032687722893
• 물(mg/mL) 최대 용해도: 100
• 물(mM) 최대 용해도: 197.032687722893
• 분자량: 507.500 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 12
• Exact Mass: 507.165 Da
• Monoisotopic Mass: 507.165 Da
• Topological Polar Surface Area: 182.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 783.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

참고 문헌

1. Yan Feng, Xiaoyan Wu, Ruiting Chen, Yao Fan, Changping Xu, Chenjie Fang, Huimin Sun, Shuling Jian, Jiasheng Song, Beibei Wu.  (2025)  Development of a Cell-Based Recombinant Green Fluorescent Protein Assay System for Generalized Discovery of Viral Protease Inhibitors.  ACS Pharmacology & Translational Science,      [PMID:41262580] [10.1021/acsptsci.5c00262]