eclitasertib - Moligand™ , Inhibitor of receptor interacting serine/threonine kinase 1, CAS No.2125450-76-0, Inhibitor of receptor interacting serine/threonine kinase 1

CAS: 2125450-76-0 Cat. No.: E610061 PubChem CID: 130298939

GRADE & PURITY Moligand™

Synonyms

Eclitasertib [INN] | Eclitasertib | GTPL11308 | WHO 11844 | Eclitasertib [USAN] | example 42 [WO2017136727A2] | Eclitasertib [USAN:INN] | EX-A5731 | 1H-1,2,4-Triazole-5-carboxamide, 3-(phenylmethyl)-N-((3S)-2,3,4,5-tetrahydro-5-methyl-4-oxopyrido(3,2-b)(1

Storage

Room temperature

Specifications

Synonyms

Eclitasertib [INN] | Eclitasertib | GTPL11308 | WHO 11844 | Eclitasertib [USAN] | example 42 [WO2017136727A2] | Eclitasertib [USAN:INN] | EX-A5731 | 1H-1, 2, 4-Triazole-5-carboxamide, 3-(phenylmethyl)-N-((3S)-2, 3, 4, 5-tetrahydro-5-methyl-4-oxopyrido(3, 2-b)(1

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of receptor interacting serine/threonine kinase 1

Names and Identifiers

• Canonical Smiles: O=C1[C@H](COc2c(N1C)nccc2)NC(=O)c1n[nH]c(n1)Cc1ccccc1
• IUPAC Name: 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• InChIKey: XUZICJHIIJCKQQ-ZDUSSCGKSA-N
• INCHI: 1S/C19H18N6O3/c1-25-17-14(8-5-9-20-17)28-11-13(19(25)27)21-18(26)16-22-15(23-24-16)10-12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3,(H,21,26)(H,22,23,24)/t13-/m0/s1
• Isomeric SMILES: CN1C(=O)[C@H](COC2=C1N=CC=C2)NC(=O)C3=NNC(=N3)CC4=CC=CC=C4
• PubChem CID: 130298939

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-acyl-alpha amino acids and derivatives

• 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: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid amides Polyhalopyridines Methylpyridines Alkyl aryl ethers 2-halopyridines 1,4-oxazepines Imidolactams Benzene and substituted derivatives Triazoles Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Carboximidamides Azacyclic compounds Amidines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Polyhalopyridine - 2-halopyridine - Methylpyridine - Alkyl aryl ether - Para-oxazepine - Imidolactam - Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - 1,2,4-triazole - Tertiary carboxylic acid amide - Azole - Lactam - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Ether - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl 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

Associated Targets(Human)

RIPK1 Tchem Receptor-interacting serine/threonine-protein kinase 1 (0 Activities)

Discover Target: RIPK1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 378.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 378.144 Da
• Monoisotopic Mass: 378.144 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 570.000
• 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