PACMA 31 - ≥98% , CAS No.1401089-31-3

CAS: 1401089-31-3 Cat. No.: P287528 분자식: C₂₁H₂₂N₂O₆S 분자량: 430.47 EC 번호: 806-007-2 PubChem CID: 66555902

등급 & 순도 ≥98%

Synonyms

N-(2,4-Dimethoxyphenyl)-N-(1-oxo-2-propyn-1-yl)-2-(2-thienyl)glycylglycineethylester | MS-27651 | PACMA 31, >=98% (HPLC) | 1401089-31-3 | Ethyl 2-(2-(N-(2,4-dimethoxyphenyl)propiolamido)-2-(thiophen-2-yl)acetamido)acetate | SCHEMBL14788388 | EC-000.2549 |

Storage

Room temperature

Shipped In

Normal

개요

PACMA 31 is an irreversible, protein disulfide isomerase (PDI) inhibitor with an IC50 of 10 μM. PACMA 31 forms a covalent bond with the active site cysteines of PDI. PACMA 31 shows tumor targeting ability and significantly suppresses ovarian tumor growth without causing toxicity to normal tissues. PACMA 31 is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.

사양

동의어

N-(2,4-Dimethoxyphenyl)-N-(1-oxo-2-propyn-1-yl)-2-(2-thienyl)glycylglycineethylester | MS-27651 | PACMA 31, >=98% (HPLC) | 1401089-31-3 | Ethyl 2-(2-(N-(2,4-dimethoxyphenyl)propiolamido)-2-(thiophen-2-yl)acetamido)acetate | SCHEMBL14788388 | EC-000.2549 |

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

Irreversible protein disulfide isomerase (PDI) inhibitor; inhibits growth of ovarian cancer cells. Suppresses tumor growth in a mouse xenograph model of human ovarian cancer.

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

504771830

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771830

정식 스마일

CCOC(=O)CNC(=O)C(C1=CC=CS1)N(C2=C(C=C(C=C2)OC)OC)C(=O)C#C

IUPAC Name

ethyl 2-[[2-(2,4-dimethoxy-N-prop-2-ynoylanilino)-2-thiophen-2-ylacetyl]amino]acetate

InChIKey

AHOOZADJPNUFOQ-UHFFFAOYSA-N

INCHI

1S/C21H22N2O6S/c1-5-18(24)23(15-10-9-14(27-3)12-16(15)28-4)20(17-8-7-11-30-17)21(26)22-13-19(25)29-6-2/h1,7-12,20H,6,13H2,2-4H3,(H,22,26)

이성체 SMILES

CCOC(=O)CNC(=O)C(C1=CC=CS1)N(C2=C(C=C(C=C2)OC)OC)C(=O)C#C

WGK 독일

3

PubChem CID

66555902

분자량

430.47

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 N-acyl-alpha amino acids 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: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid esters Dimethoxybenzenes Anilides Methoxyanilines Anisoles Phenoxy compounds Alkyl aryl ethers Heteroaromatic compounds Tertiary carboxylic acid amides Thiophenes Secondary carboxylic acid amides Tertiary amines Carboxylic acid esters Monocarboxylic acids and derivatives Acetylides Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - M-dimethoxybenzene - Dimethoxybenzene - Methoxyaniline - Anilide - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiophene - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Tertiary amine - Monocarboxylic acid or derivatives - Ether - Organoheterocyclic compound - Acetylide - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organooxygen compound - Amine - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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(인간)

A 172 (535 Activities)

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Huh-7 (12904 Activities)

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U-87 MG (3946 Activities)

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D54 cell line (10 Activities)

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

P4HB Tchem Protein disulfide-isomerase (716 Activities)

Discover Target: P4HB

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

관련 대상(비인간)

Mmp2 Matrix metalloproteinase-2 (12 Activities)

Discover Target: Mmp2

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 43.05, Max Conc. mM: 100
• 분자량: 430.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 430.12 Da
• Monoisotopic Mass: 430.12 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 663.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1