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

CAS: 1488354-15-9 Cat. No.: F412145 Molecular Weight: 487.38

GRADE & PURITY ≥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

Overview

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

Specifications

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

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Mechanism of action

Chymase inhibitor

Purity

≥99%

Product Properties

• ALogP: 3.4

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 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
    • Class Benzoxazoles
      • Subclass Benzoxazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Chemical and Physical Properties

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