MDK 24720 (CTLA-4 inhibitor) - ≥96% , CAS No.635324-72-0

CAS: 635324-72-0 Cat. No.: M412249 Molecular Weight: 427.35

GRADE & PURITY ≥96%

Synonyms

2-(4-Fluorophenyl)-6-methyl-4-(3-(trifluoromethyl)phenyl)-1,2-dihydrodipyrazolo[3,4-b:3',4'-d]pyridin-3(6H)-one | B7/CD28 interaction inhibitor 1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

MDK 24720 (CTLA-4 inhibitor) MDK 24720 (CTLA-4 inhibitor, compound 6b) is an inhibitor of Cytotoxic T-Lymphocyte-Associated protein 4 (CTLA-4, CD152) with IC50 of 50 nM for B7.1–CD28 inhibition.

Targets

CD152 ; B7.1–CD28 (Cell-free assay) ; 50 nM

Specifications

Synonyms

2-(4-Fluorophenyl)-6-methyl-4-(3-(trifluoromethyl)phenyl)-1, 2-dihydrodipyrazolo[3, 4-b:3', 4'-d]pyridin-3(6H)-one | B7/CD28 interaction inhibitor 1

Specifications & Purity

≥96%

Biochemical and Physiological Mechanisms

MDK 24720 (CTLA-4 inhibitor, compound 6b) is an inhibitor of Cytotoxic T-Lymphocyte-Associated protein 4 (CTLA-4, CD152) with IC50 of 50 nM for B7.1–CD28 inhibition.

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

≥96%

Names and Identifiers

• Canonical Smiles: CN1C2=NC(=C3C(=C2C=N1)NN(C3=O)C4=CC=C(C=C4)F)C5=CC(=CC=C5)C(F)(F)F
• IUPAC Name: 4-(4-fluorophenyl)-10-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
• InChIKey: WQKVVTLTCHDAST-UHFFFAOYSA-N
• INCHI: 1S/C21H13F4N5O/c1-29-19-15(10-26-29)18-16(20(31)30(28-18)14-7-5-13(22)6-8-14)17(27-19)11-3-2-4-12(9-11)21(23,24)25/h2-10,28H,1H3
• Isomeric SMILES: CN1C2=NC(=C3C(=C2C=N1)NN(C3=O)C4=CC=C(C=C4)F)C5=CC(=CC=C5)C(F)(F)F
• Molecular Weight: 427.35
• Reaxy-Rn: 9591289
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9591289&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Phenylpyrazoles Trifluoromethylbenzenes Pyrazolopyridines Fluorobenzenes Aryl fluorides Pyrazolones Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Alkyl fluorides Organooxygen compounds Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyridine - Phenylpyrazole - Trifluoromethylbenzene - Pyrazolopyridine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Pyrazolinone - Heteroaromatic compound - Vinylogous amide - Azole - Pyrazole - Lactam - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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: 85 mg/mL (198.9 mM)
• Molecular Weight: 427.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 427.106 Da
• Monoisotopic Mass: 427.106 Da
• Topological Polar Surface Area: 63.100 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 685.000
• 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