GRADE & PURITY ≥98%

Synonyms

4-((2R,4R)-4-(((1-(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)CYCLOPROPYL)CARBONYL)AMINO)-7-(DIFLUOROMETHOXY)-3,4-DIHYDRO-2H-CHROMEN-2-YL)BENZOIC ACID | AKOS040745007 | J0IIT8QSQS | 4-[(2R,4R)-4-[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropaneamido]-7-(difluo

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Galicaftor (ABBV-2222) Galicaftor (ABBV-2222, GLPG2222) is a potent corrector of CFTR for the treatment of Cystic Fibrosis (CF).

Targets

CFTR

In vitro

ABBV-2222/GLPG2222 exhibits potent in vitro functional activity in primary patient cells harboring F508del/F508del CFTR with an EC50 <10 nM. ABBV-2222 promotes maturation of F508delCFTR, and stabilizes nucleotide binding domain 1 - membrane spanning domain interface. ABBV-2222 corrects F508delCFTR through action on membrane spanning domain 1.

Cell Research(from reference)

Cell lines：CFBE41o-F508del CFTR-HRP cells 

Concentrations：0 - 20 μM 

Incubation Time：18-24 h 

Specifications

Synonyms

4-((2R, 4R)-4-(((1-(2, 2-DIFLUORO-1, 3-BENZODIOXOL-5-YL)CYCLOPROPYL)CARBONYL)AMINO)-7-(DIFLUOROMETHOXY)-3, 4-DIHYDRO-2H-CHROMEN-2-YL)BENZOIC ACID | AKOS040745007 | J0IIT8QSQS | 4-[(2R, 4R)-4-[1-(2, 2-difluoro-2H-1, 3-benzodioxol-5-yl)cyclopropaneamido]-7-(difluo

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Galicaftor (ABBV-2222, GLPG2222) is a potent corrector of CFTR for the treatment of Cystic Fibrosis (CF).

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

POSITIVE MODULATOR

Mechanism of action

Cystic fibrosis transmembrane conductance regulator positive modulator

Purity

≥98%

Product Properties

• ALogP: 5.7

Names and Identifiers

• Canonical Smiles: C1CC1(C2=CC3=C(C=C2)OC(O3)(F)F)C(=O)NC4CC(OC5=C4C=CC(=C5)OC(F)F)C6=CC=C(C=C6)C(=O)O
• IUPAC Name: 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic acid
• InChIKey: QVDYQHXNAQHIKH-TZIWHRDSSA-N
• INCHI: 1S/C28H21F4NO7/c29-26(30)37-17-6-7-18-19(13-21(38-22(18)12-17)14-1-3-15(4-2-14)24(34)35)33-25(36)27(9-10-27)16-5-8-20-23(11-16)40-28(31,32)39-20/h1-8,11-12,19,21,26H,9-10,13H2,(H,33,36)(H,34,35)/t19-,21-/m1/s1
• Isomeric SMILES: C1CC1(C2=CC3=C(C=C2)OC(O3)(F)F)C(=O)N[C@@H]4C[C@@H](OC5=C4C=CC(=C5)OC(F)F)C6=CC=C(C=C6)C(=O)O
• Molecular Weight: 559.46
• Reaxy-Rn: 57188872
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=57188872&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavans
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavans
• Alternative Parents: 1-benzopyrans Benzoic acids Benzodioxoles Benzoyl derivatives Alkyl aryl ethers Cyclopropanecarboxylic acids and derivatives Secondary carboxylic acid amides Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavan - 1-benzopyran - Benzopyran - Chromane - Benzoic acid - Benzoic acid or derivatives - Benzodioxole - Benzoyl - Alkyl aryl ether - Benzenoid - Cyclopropanecarboxylic acid or derivatives - Monocyclic benzene moiety - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavans. These are compounds containing a flavan moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran skeleton.
• 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

Associated Targets(Human)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CFTR Tclin Cystic fibrosis transmembrane conductance regulator (2075 Activities)

Discover Target: CFTR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Canis familiaris (36305 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (178.74 mM); Ethanol: 100 mg/mL (178.74 mM); Water: Insoluble
• Molecular Weight: 559.500 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 559.125 Da
• Monoisotopic Mass: 559.125 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 957.000
• 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