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

CAS: 1488354-15-9 Cat. No.: F412145 Formule: C₂₃H₁₆F₃N₃O₆ Poids moléculaire: 487.38

QUALITÉ & PURETÉ ≥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

Vue d’ensemble

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

Spécifications

Synonymes

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

Spécifications et pureté

≥99%

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Mécanisme d'action

Chymase inhibitor

Pureté

≥99%

Propriétés du produit

ALogP

3.4

Noms et identifiants

Pubchem Sid

528764561

Sourires canoniques

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

Isomères 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

Poids moléculaire

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
    • Classe Benzoxazoles
      • Subclass Benzoxazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 97 mg/mL (199.02 mM); Water: Insoluble; Ethanol: Insoluble
• Poids moléculaire: 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