Fulacimstat - ≥99% , Chymase inhibitor, CAS No.1488354-15-9, Chymase inhibitor

CAS: 1488354-15-9 Cat. No.: F412145 分子式: C₂₃H₁₆F₃N₃O₆ 分子量: 487.38

グレード＆純度 ≥99%

Synonyms

BAY 1142524 | UNII-VIR72PP4ZU | Fulacimstat [INN] | Fulacimstat(BAY 1142524) | 1488354-15-9 | BAY1142524BAY1142524 | Fulacimstat | (R)-1-(3-methyl-2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)-2,4-dioxo-3-(4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl)-1,2,3,4-t

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

Fulacimstat Fulacimstat (BAY1142524) is an orally available inhibitor of chymase with IC50 of 4 nM and 3 nM for human and hamster chymase enzyme, respectively.

Targets

hamster chymase enzyme (Cell-free assay); human chymase enzyme (Cell-free assay) 3 nM; 4 nM

仕様

同義語

BAY 1142524 | UNII-VIR72PP4ZU | Fulacimstat [INN] | Fulacimstat(BAY 1142524) | 1488354-15-9 | BAY1142524BAY1142524 | Fulacimstat | (R)-1-(3-methyl-2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)-2,4-dioxo-3-(4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl)-1,2,3,4-t

仕様と純度

≥99%

生化学的・生理学的メカニズム

Fulacimstat (BAY1142524) is an orally available inhibitor of chymase with IC50 of 4 nM and 3 nM for human and hamster chymase enzyme, respectively.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

作用メカニズム

Chymase inhibitor

純度

≥99%

製品の性質

ALogP

3.4

名前と識別子

パブケム・シド

528764561

カノニカル・スマイル

CN1C2=C(C=C(C=C2)N3C=C(C(=O)N(C3=O)C4CCC5=C4C=CC=C5C(F)(F)F)C(=O)O)OC1=O

IUPAC Name

1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid

InChIKey

JDARDSVOVYVQST-MRXNPFEDSA-N

INCHI

1S/C23H16F3N3O6/c1-27-17-7-5-11(9-18(17)35-22(27)34)28-10-14(20(31)32)19(30)29(21(28)33)16-8-6-12-13(16)3-2-4-15(12)23(24,25)26/h2-5,7,9-10,16H,6,8H2,1H3,(H,31,32)/t16-/m1/s1

異性体SMILES

CN1C2=C(C=C(C=C2)N3C=C(C(=O)N(C3=O)[C@@H]4CCC5=C4C=CC=C5C(F)(F)F)C(=O)O)OC1=O

分子量

487.38

Reaxy-Rn

30160734

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30160734&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzoxazoles
      • Subclass Benzoxazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzoxazoles
• Subclass: Benzoxazolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazolones
• Alternative Parents: Pyrimidinecarboxylic acids Hydropyrimidine carboxylic acids and derivatives Indanes Pyrimidones Vinylogous amides Oxazoles Heteroaromatic compounds Ureas Lactams Oxacyclic compounds Azacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazolone - Hydropyrimidine carboxylic acid derivative - Indane - Pyrimidine-5-carboxylic acid - Pyrimidine-5-carboxylic acid or derivatives - Pyrimidone - Hydropyrimidine - Pyrimidine - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Vinylogous amide - Urea - Lactam - Azacycle - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Alkyl fluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Alkyl halide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
• 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

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 97 mg/mL (199.02 mM); Water: Insoluble; Ethanol: Insoluble
• 分子量: 487.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 487.099 Da
• Monoisotopic Mass: 487.099 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 984.000
• 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