R 268712 - ≥98%(HPLC) , CAS No.879487-87-3

CAS: 879487-87-3 Cat. No.: R286557 Molecular Weight: 363.39 PubChem CID: 11703284

GRADE & PURITY ≥98%(HPLC)

Synonyms

SCHEMBL5198271 | C20H18FN5O | NCGC00387472-01 | 4-[2-Fluoro-5-[3-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-1H-pyrazole-1-ethanol | EX-A2776 | 2-(4-(2-Fluoro-5-(3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl)phenyl)-1H-pyrazol-1-yl)ethan-1-ol | DTXSID301127

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

R-268712 is an orally active and selective ALK-5 inhibitor, with an IC50 of 2.5 nM. R-268712 inhibits the phosphorylation of Smad3 in a dose-dependent manner with an IC50 of 10.4 nM. R-268712 suppresses glomerulonephritis as well as glomerulosclerosis by inhibiting TGF-β signaling, which can be used in studies of renal fibrosis and cancer.

Specifications

Synonyms

SCHEMBL5198271 | C20H18FN5O | NCGC00387472-01 | 4-[2-Fluoro-5-[3-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-1H-pyrazole-1-ethanol | EX-A2776 | 2-(4-(2-Fluoro-5-(3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl)phenyl)-1H-pyrazol-1-yl)ethan-1-ol | DTXSID301127

Specifications & Purity

≥98%(HPLC)

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.

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1=NC(=CC=C1)C2=C(C=NN2)C3=CC(=C(C=C3)F)C4=CN(N=C4)CCO
• IUPAC Name: 2-[4-[2-fluoro-5-[5-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]ethanol
• InChIKey: JQGOCCALXFSRHZ-UHFFFAOYSA-N
• INCHI: 1S/C20H18FN5O/c1-13-3-2-4-19(24-13)20-17(11-22-25-20)14-5-6-18(21)16(9-14)15-10-23-26(12-15)7-8-27/h2-6,9-12,27H,7-8H2,1H3,(H,22,25)
• Isomeric SMILES: CC1=NC(=CC=C1)C2=C(C=NN2)C3=CC(=C(C=C3)F)C4=CN(N=C4)CCO
• PubChem CID: 11703284
• Molecular Weight: 363.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Methylpyridines Fluorobenzenes Aryl fluorides Heteroaromatic compounds Azacyclic compounds Alkanolamines Primary alcohols Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Methylpyridine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Alkanolamine - Azacycle - Organofluoride - Organohalogen compound - Primary alcohol - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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

Associated Targets(Human)

TGFBR1 Tchem TGF-beta receptor type I (3786 Activities)

Discover Target: TGFBR1

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 36.34, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 18.17, Max Conc. mM: 50
• Molecular Weight: 363.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 363.15 Da
• Monoisotopic Mass: 363.15 Da
• Topological Polar Surface Area: 79.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 483.000
• 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