IACS-8968 - ≥98% , CAS No.2144425-14-7

CAS: 2144425-14-7 Cat. No.: I650212 Molecular Weight: 381.35 PubChem CID: 132060309

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

IACS-8968 (IDO/TDO Inhibitor) is a dual IDO and TDO inhibitor, with pIC 50 s of 6.43 for IDO and <5 for TDO, respectively.

Form:Solid

IC50& Target:pIC50: 6.43 (IDO), <5 (TDO)

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

IACS-8968 (IDO/TDO Inhibitor) is a dual IDO and TDO inhibitor, with pIC 50 s of 6.43 for IDO and <5 for TDO, respectively.

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

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(CN(CCC12C(=O)NC(=O)N2)C3=CC(=CC4=CN=CN34)C(F)(F)F)C
• IUPAC Name: 6,6-dimethyl-8-[7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• InChIKey: UBMTZODMRPHSBC-UHFFFAOYSA-N
• INCHI: 1S/C17H18F3N5O2/c1-15(2)8-24(4-3-16(15)13(26)22-14(27)23-16)12-6-10(17(18,19)20)5-11-7-21-9-25(11)12/h5-7,9H,3-4,8H2,1-2H3,(H2,22,23,26,27)
• PubChem CID: 132060309
• Molecular Weight: 381.35

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 Alpha amino acid amides

• 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
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Hydantoins Azaspirodecane derivatives Piperidinecarboxamides Polyhalopyridines Dialkylarylamines Methylpyridines Dihydropyridines Aminopyridines and derivatives 2-halopyridines N-acyl amines Heteroaromatic compounds Dicarboximides Azoles Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Formamidines Carboximidamides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Hydantoin - Azaspirodecane - Piperidinecarboxamide - Polyhalopyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 2-halopyridine - Methylpyridine - Dihydropyridine - Aminopyridine - Pyridine - Piperidine - N-acyl-amine - Imidazolidinone - Heteroaromatic compound - Imidazolidine - Dicarboximide - Azole - Tertiary amine - Carbonic acid derivative - Formamidine - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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 : 50 mg/mL (131.11 mM; Need ultrasonic)
• Molecular Weight: 381.350 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 381.141 Da
• Monoisotopic Mass: 381.141 Da
• Topological Polar Surface Area: 78.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 655.000
• 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