cilofexor - Moligand™, ≥98% , Bile acid receptor FXR agonist, CAS No.1418274-28-8, Bile acid receptor FXR agonist

CAS: 1418274-28-8 Cat. No.: C608562 Formula: C₂₈H₂₂Cl₃N₃O₅ Peso molecolare: 586.85 Numero EC: 890-395-3 PubChem CID: 71228883

GRADE & PURITY Moligand™, ≥98%

Synonyms

GS-9674

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinonimi

GS-9674

Specifiche e purezza

Moligand™, ≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

AGONIST

Meccanismo d'azione

Bile acid receptor FXR agonist

Purezza

≥98%

Proprietà del prodotto

• ALogP: 5.3

Nomi e identificatori

• Pubchem Sid: 528763920
• Sorrisi canonici: C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=CC(=C(C=C4)C5(CN(C5)C6=NC=CC(=C6)C(=O)O)O)Cl
• IUPAC Name: 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylic acid
• InChIKey: KZSKGLFYQAYZCO-UHFFFAOYSA-N
• INCHI: 1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)
• Isomeri SMILES: C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=CC(=C(C=C4)C5(CN(C5)C6=NC=CC(=C6)C(=O)O)O)Cl
• CAS alternativo: 1418274-28-8,2163097-55-8
• PubChem CID: 71228883
• Termini MeSH: 2-(3-(2-Chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl)methoxy)phenyl)-3-hydroxy-1-azetidinyl)isonicotinic acid;2-(3-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)phenyl)-3-hydroxyazetidin-1-yl)isonicotinic acid
• Peso molecolare: 586.85

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azetidines
      • Subclass Phenylazetidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azetidines
• Subclass: Phenylazetidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylazetidines
• Alternative Parents: Pyridinecarboxylic acids Phenoxy compounds Phenol ethers 5-cyclopropylisoxazoles Dichlorobenzenes Dialkylarylamines Alkyl aryl ethers Aminopyridines and derivatives Imidolactams Aryl chlorides Tertiary alcohols Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organochlorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylazetidine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Phenoxy compound - 5-cyclopropylisoxazole - Cyclopropylisoxazole - 1,3-dichlorobenzene - Phenol ether - Dialkylarylamine - Alkyl aryl ether - Aminopyridine - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Pyridine - Benzenoid - Heteroaromatic compound - Azole - Isoxazole - Tertiary alcohol - Oxacycle - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Organic oxygen compound - Amine - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylazetidines. These are polycyclic aromatic compounds containing a phenyl ring substituted with an azetidine ring.
• 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

Obiettivi associati (umani)

NR1H4 Tclin Bile acid receptor (2 Activities)

Discover Target: NR1H4

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

U2OS (164939 Activities)

Explore this target

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

Obiettivi associati (non umani)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 586.800 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 585.063 Da
• Monoisotopic Mass: 585.063 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 867.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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