CP-195543 - Moligand™ , Leukotriene B4 receptor antagonist, CAS No.204981-48-6, Leukotriene B4 receptor antagonist

CAS: 204981-48-6 Cat. No.: C609565 分子式: C₂₄H₁₉F₃O₄ 分子量: 428.4 PubChem CID: 9823886

GRADE & PURITY Moligand™

Synonyms

(3S, 4R)-2-(3-benzyl-4-hydroxy-chroman-7-yl)-4-trifluoromethyl-benzoicacid | 2-[(3S,4R)-3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-4-(trifluoromethyl)benzoic acid | DB13053 | BDBM50215854 | 2-(3-benzyl-4-hydroxy-chroman-7-yl)-4-trifluoromethyl-benzoi

Storage

Room temperature

Specifications

同義語

(3S, 4R)-2-(3-benzyl-4-hydroxy-chroman-7-yl)-4-trifluoromethyl-benzoicacid | 2-[(3S,4R)-3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-4-(trifluoromethyl)benzoic acid | DB13053 | BDBM50215854 | 2-(3-benzyl-4-hydroxy-chroman-7-yl)-4-trifluoromethyl-benzoi

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

AGONIST, ANTAGONIST

作用メカニズム

Leukotriene B4 receptor antagonist

製品の性質

ALogP

5.1

名前と識別子

カノニカル・スマイル

O[C@@H]1[C@H](COc2c1ccc(c2)c1cc(ccc1C(=O)O)C(F)(F)F)Cc1ccccc1

IUPAC Name

2-[(3S,4R)-4-hydroxy-3-(phenylmethyl)chroman-7-yl]-4-(trifluoromethyl)benzoic acid

InChIKey

NZQDWKCNBOELAI-KSFYIVLOSA-N

INCHI

1S/C24H19F3O4/c25-24(26,27)17-7-9-18(23(29)30)20(12-17)15-6-8-19-21(11-15)31-13-16(22(19)28)10-14-4-2-1-3-5-14/h1-9,11-12,16,22,28H,10,13H2,(H,29,30)/t16-,22+/m0/s1

異性体SMILES

C1[C@@H]([C@H](C2=C(O1)C=C(C=C2)C3=C(C=CC(=C3)C(F)(F)F)C(=O)O)O)CC4=CC=CC=C4

PubChem CID

9823886

分子量

428.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Homoisoflavans Trifluoromethylbenzenes 1-benzopyrans Benzoic acids Benzoyl derivatives Alkyl aryl ethers Secondary alcohols Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Homoisoflavan - Homoisoflavonoid - Chromane - Benzopyran - Trifluoromethylbenzene - 1-benzopyran - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Hydrocarbon derivative - Alcohol - Organohalogen compound - Organofluoride - Organic oxide - Alkyl halide - Organooxygen compound - Organic oxygen compound - Alkyl fluoride - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• 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

関連ターゲット（人間）

LTB4R Tchem Leukotriene B4 receptor 1 (2 Activities)

Discover Target: LTB4R

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

LTB4R2 Tchem Leukotriene B4 receptor 2 (2 Activities)

Discover Target: LTB4R2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

作用メカニズム

化学的性質と物理的性質

• 分子量: 428.400 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 428.124 Da
• Monoisotopic Mass: 428.124 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 618.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

よくある質問

How should this product be stored?

Store at room temperature.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 204981-48-6, the molecular formula is C24H19F3O4, and the molecular weight is 428.4 g/mol. InChIKey NZQDWKCNBOELAI-KSFYIVLOSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.