(±)-NBI 74330 - Moligand™, ≥96% , Antagonist of CXCR3, CAS No.473722-68-8, Antagonist of CXCR3

CAS: 473722-68-8 Cat. No.: N274909 Formula: C₃₂H₂₇F₄N₅O₃ Peso molecolare: 605.58

GRADE & PURITY Moligand™, ≥96%

Synonyms

rac-NBI-74330 | racNBI74330 | rac NBI 74330 | N-[1-[3-(4-Ethoxyphenyl)-3,4-dihydro-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(3-pyridinylmethyl)-3-(trifluoromethyl)benzeneacetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

(±)-NBI 74330 is an effective and selective CXCR3 antagonist.

Specifications

Sinonimi

rac-NBI-74330 | racNBI74330 | rac NBI 74330 | N-[1-[3-(4-Ethoxyphenyl)-3,4-dihydro-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(3-pyridinylmethyl)-3-(trifluoromethyl)benzeneacetamide

Specifiche e purezza

Moligand™, ≥96%

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

ANTAGONIST

Meccanismo d'azione

Antagonist of CXCR3

Nota

Refer to SDS for further information Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purezza

≥96%

Nomi e identificatori

• Pubchem Sid: 528753454
• Sorrisi canonici: CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=CC=C3)N=C2C(C)N(CC4=CN=CC=C4)C(=O)CC5=CC(=C(C=C5)F)C(F)(F)F
• IUPAC Name: N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
• InChIKey: XMRGQUDUVGRCBS-UHFFFAOYSA-N
• INCHI: 1S/C32H27F4N5O3/c1-3-44-24-11-9-23(10-12-24)41-30(39-29-25(31(41)43)7-5-15-38-29)20(2)40(19-22-6-4-14-37-18-22)28(42)17-21-8-13-27(33)26(16-21)32(34,35)36/h4-16,18,20H,3,17,19H2,1-2H3
• Isomeri SMILES: CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=CC=C3)N=C2C(C)N(CC4=CN=CC=C4)C(=O)CC5=CC(=C(C=C5)F)C(F)(F)F
• Peso molecolare: 605.58
• Reaxy-Rn: 11147943
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11147943&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Pyrido[2,3-d]pyrimidines Phenylacetamides Phenoxy compounds Phenol ethers Pyrimidones Alkyl aryl ethers Fluorobenzenes Pyridines and derivatives Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides Alkyl fluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridopyrimidine - Trifluoromethylbenzene - Pyrido[2,3-d]pyrimidine - Phenylacetamide - Phenol ether - Phenoxy compound - Alkyl aryl ether - Pyrimidone - Halobenzene - Fluorobenzene - Aryl halide - Pyrimidine - Pyridine - Aryl fluoride - Tertiary carboxylic acid amide - Heteroaromatic compound - Lactam - Carboxamide group - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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)

CXCR3 Tchem C-X-C chemokine receptor type 3 (0 Activities)

Discover Target: CXCR3

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

Obiettivi associati (non umani)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in DMSO to 50 mM
• Peso molecolare: 605.600 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 605.205 Da
• Monoisotopic Mass: 605.205 Da
• Topological Polar Surface Area: 88.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1