FAPI-4 TFA salt - Moligand™, ≥98% , CAS No.2374782-02-0(free base)

CAS: 2374782-02-0(free base) Cat. No.: F648286 분자식: C₄₀H₅₄F₂N₁₀O₁₀(free base) 분자량: 872.91(free base)

등급 & 순도 Moligand™, ≥98%

Synonyms

MS-31619 | FAPI-04 | FAPI-4 | ICWDAESAANBIGG-LJAQVGFWSA-N | AT39479 | DOTA-fapi-04 | EX-A5967 | 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

개요

FAPI-4 FAPI-4 is a fibroblast activating protein (FAP) inhibitor, a FAPI ligand, which shows strong liver uptake in PET imaging of primary liver cancer hepatocellular carcinoma (HCC) and is commonly used in PET imaging for the study of cancer.

사양

동의어

MS-31619 | FAPI-04 | FAPI-4 | ICWDAESAANBIGG-LJAQVGFWSA-N | AT39479 | DOTA-fapi-04 | EX-A5967 | 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

FAPI-4 is a potent fibroblast activation protein ( FAP ) inhibitor for the targeting FAP . FAPI-4 can be used in cancer research. 68 Ga-FAPI-4 PET/CT is a promising new diagnostic method for imaging various kinds of cancer , with good tumor-to-background

보관 조건

Protected from light,Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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등급

Moligand™

순수함

≥98%

이름과 식별자

정식 스마일

C1CN(CCN1CCCOC2=CC3=C(C=CN=C3C=C2)C(=O)NCC(=O)N4CC(CC4C#N)(F)F)C(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O

IUPAC Name

2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

InChIKey

ICWDAESAANBIGG-LJAQVGFWSA-N

INCHI

1S/C40H54F2N10O10/c41-40(42)21-29(22-43)52(28-40)34(53)23-45-39(61)31-4-5-44-33-3-2-30(20-32(31)33)62-19-1-6-46-15-17-51(18-16-46)35(54)24-47-7-9-48(25-36(55)56)11-13-50(27-38(59)60)14-12-49(10-8-47)26-37(57)58/h2-5,20,29H,1,6-19,21,23-28H2,(H,45,61)(H,55,56)(H,57,58)(H,59,60)/t29-/m0/s1

분자량

872.91(free base)

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: Quinoline carboxamides Alpha amino acid amides Alpha amino acids Tricarboxylic acids and derivatives Pyridinecarboxylic acids and derivatives N-acylpyrrolidines N-alkylpiperazines Hydroxypyridines Alkyl aryl ethers N-acyl amines Benzenoids Tertiary carboxylic acid amides Secondary ketimines Heteroaromatic compounds Trialkylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Nitriles Carboxylic acids Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-4-carboxamide - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Quinoline - Alpha-amino acid - Tricarboxylic acid or derivatives - Pyridine carboxylic acid or derivatives - N-acylpyrrolidine - Hydroxypyridine - N-alkylpiperazine - Alkyl aryl ether - Benzenoid - Pyridine - Piperazine - N-acyl-amine - 1,4-diazinane - Heteroaromatic compound - Tertiary carboxylic acid amide - Secondary ketimine - Pyrrolidine - Amino acid - Tertiary aliphatic amine - Tertiary amine - Ketimine - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Nitrile - Carbonitrile - Ether - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Imine - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic 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

화학 및 물리적 특성

• 용해성: DMSO : 100 mg/mL (114.56 mM; Need ultrasonic)
• 감도: Light sensitive
• 분자량: 872.900 g/mol
• XLogP3: -6.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 16
• Exact Mass: 872.399 Da
• Monoisotopic Mass: 872.399 Da
• Topological Polar Surface Area: 244.000 Ų
• Heavy Atom Count: 62
• Formal Charge: 0
• Complexity: 1580.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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