AMG 487 (S-enantiomer) - ≥98% , CAS No.473720-30-8

CAS: 473720-30-8 Cat. No.: A647540 Molecular Weight: 603.59

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

AMG 487 S-enantiomer is the S enantiomer of AMG 487. AMG 487 is an antagonist of the chemokine receptor CXCR3 .

In Vitro

AMG 487 S-enantiomer (Compound 3.74) is the S enantiomer of AMG 487. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:CXCR3

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

AMG 487 S-enantiomer is the S enantiomer of AMG 487. AMG 487 is an antagonist of the chemokine receptor CXCR3 .

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

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical 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)OC(F)(F)F
• IUPAC Name: N-[(1S)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
• InChIKey: WQTKNBPCJKRYPA-NRFANRHFSA-N
• INCHI: 1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m0/s1
• Isomeric SMILES: CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=CC=C3)N=C2[C@H](C)N(CC4=CN=CC=C4)C(=O)CC5=CC=C(C=C5)OC(F)(F)F
• Molecular Weight: 603.59
• Reaxy-Rn: 11147940
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11147940&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridopyrimidines
      • Subclass Pyrido[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridopyrimidines
• Subclass: Pyrido[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrido[2,3-d]pyrimidines
• Alternative Parents: Phenylacetamides Phenol ethers Phenoxy compounds Alkyl aryl ethers Pyrimidones Pyridines and derivatives Heteroaromatic compounds Tertiary carboxylic acid amides Lactams Trihalomethanes Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido[2,3-d]pyrimidine - Phenylacetamide - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyrimidone - Monocyclic benzene moiety - Pyridine - Pyrimidine - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Trihalomethane - Lactam - Azacycle - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrido[2,3-d]pyrimidines. These are compounds containing the pyrido[2,3-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 8- position.
• 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: DMSO : 150 mg/mL (248.51 mM; Need ultrasonic)
• Molecular Weight: 603.600 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 603.209 Da
• Monoisotopic Mass: 603.209 Da
• Topological Polar Surface Area: 97.200 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 997.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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