evixapodlin - Moligand™, ≥98% , CAS No.2374856-75-2

CAS: 2374856-75-2 Cat. No.: E610228 Molecular Weight: 691.61 PubChem CID: 139415912

GRADE & PURITY Moligand™, ≥98%

Synonyms

PD-1/PD-L1-IN 7 | GS-4224

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Evixapodlin (GS-4224) is a human PD-1/PD-L1 protein/protein interaction inhibitor with an IC50 of 0.213 nM. Evixapodlin has anticancer and antiviral functions.

Specifications

Synonyms

PD-1/PD-L1-IN 7 | GS-4224

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=NC(=CN=C1CNCC2CCC(=O)N2)C3=CC=CC(=C3Cl)C4=C(C(=CC=C4)C5=CN=C(C(=N5)OC)CNCC6CCC(=O)N6)Cl
• IUPAC Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• InChIKey: OIIOPWHTJZYKIL-PMACEKPBSA-N
• INCHI: 1S/C34H36Cl2N8O4/c1-47-33-27(15-37-13-19-9-11-29(45)41-19)39-17-25(43-33)23-7-3-5-21(31(23)35)22-6-4-8-24(32(22)36)26-18-40-28(34(44-26)48-2)16-38-14-20-10-12-30(46)42-20/h3-8,17-20,37-38H,9-16H2,1-2H3,(H,41,45)(H,42,46)/t19-,20-/m0/s1
• Isomeric SMILES: COC1=NC(=CN=C1CNC[C@@H]2CCC(=O)N2)C3=CC=CC(=C3Cl)C4=C(C(=CC=C4)C5=CN=C(C(=N5)OC)CNC[C@@H]6CCC(=O)N6)Cl
• Alternate CAS: 2374856-75-2
• PubChem CID: 139415912
• Molecular Weight: 691.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorinated biphenyls
• Alternative Parents: Methoxypyrazines Chlorobenzenes Alkyl aryl ethers Pyrrolidine-2-ones Fatty amides Secondary ketimines Heteroaromatic compounds Lactams Amino acids and derivatives Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Dialkylamines Chloroalkenes Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorinated biphenyl - Methoxypyrazine - Halobenzene - Chlorobenzene - Alkyl aryl ether - Fatty acyl - 2-pyrrolidone - Pyrrolidone - Pyrazine - Fatty amide - Heteroaromatic compound - Secondary ketimine - Pyrrolidine - Lactam - Ketimine - Carboxamide group - Amino acid or derivatives - Azacycle - Chloroalkene - Haloalkene - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl chloride - Secondary amine - Ether - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Imine - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.
• 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

• Molecular Weight: 691.600 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 13
• Exact Mass: 690.224 Da
• Monoisotopic Mass: 690.224 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 985.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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