CA-170 - ≥99% , CAS No.1673534-76-3

CAS: 1673534-76-3 Cat. No.: C657038 PubChem CID: 126843231

GRADE & PURITY ≥99%

Synonyms

Aurigene 1 | N-{[(1S)-3-Amino-1-{3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl}-3-oxopropyl]carbamoyl}-L-threonine | CA-170 | EX-A1918 | (((S)-3-amino-1-(3-((R)-1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl)-3-oxopropyl)carbamoyl)-L-threonine | NSC7

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

CA-170 is an orally delivered dual inhibitor of VISTA and PD-L1 . CA-170 exhibits potent rescue of proliferation and effector functions of T cells inhibited by PD-L1/L2 and VISTA with selectivity over other immune checkpoint proteins as well as a broad panel of receptors and enzymes.

Form:Solid

IC50& Target:PD-1

In Vitro:CA-170 exhibits potent functional activity in rescuing T-cell proliferation and effector functions, while showing selectivity against other immune checkpoint proteins as well as in a broad panel of receptors and enzymes. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Specifications

Synonyms

Aurigene 1 | N-{[(1S)-3-Amino-1-{3-[(1R)-1-amino-2-hydroxyethyl]-1, 2, 4-oxadiazol-5-yl}-3-oxopropyl]carbamoyl}-L-threonine | CA-170 | EX-A1918 | (((S)-3-amino-1-(3-((R)-1-amino-2-hydroxyethyl)-1, 2, 4-oxadiazol-5-yl)-3-oxopropyl)carbamoyl)-L-threonine | NSC7

Specifications & Purity

≥99%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C(C(=O)O)NC(=O)NC(CC(=O)N)C1=NC(=NO1)C(CO)N)O
• IUPAC Name: (2S,3R)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
• InChIKey: HFOBENSCBRZVSP-LKXGYXEUSA-N
• INCHI: 1S/C12H20N6O7/c1-4(20)8(11(22)23)16-12(24)15-6(2-7(14)21)10-17-9(18-25-10)5(13)3-19/h4-6,8,19-20H,2-3,13H2,1H3,(H2,14,21)(H,22,23)(H2,15,16,24)/t4-,5+,6+,8+/m1/s1
• Isomeric SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)N[C@@H](CC(=O)N)C1=NC(=NO1)[C@H](CO)N)O
• Alternate CAS: 1673534-76-3
• PubChem CID: 126843231

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-carbamoyl-alpha amino acids and derivatives
              • Level8 N-carbamoyl-alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - N-carbamoyl-alpha amino acids and derivatives
• Direct Parent: N-carbamoyl-alpha amino acids
• Alternative Parents: Beta hydroxy acids and derivatives Fatty amides Heteroaromatic compounds 1,2,4-oxadiazoles Secondary alcohols Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-carbamoyl-alpha-amino acid - Beta-hydroxy acid - Fatty acyl - Hydroxy acid - Fatty amide - Heteroaromatic compound - Oxadiazole - Azole - 1,2,4-oxadiazole - Secondary alcohol - Carbonic acid derivative - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom.
• 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 : 28.5 mg/mL (79.10 mM; Need ultrasonic and warming)
• Molecular Weight: 360.320 g/mol
• XLogP3: -6.700
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 360.139 Da
• Monoisotopic Mass: 360.139 Da
• Topological Polar Surface Area: 227.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 493.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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