EP-7041 - Moligand™ , Inhibitor of coagulation factor XI, CAS No.E610144, Inhibitor of coagulation factor XI

CAS: E610144 Cat. No.: E610144 PubChem CID: 118291958

GRADE & PURITY Moligand™

Synonyms

1803270-60-1 | (2S,3R)-3-[(2-aminopyridin-4-yl)methyl]-1-{[(1R)-1-cyclohexylethyl]carbamoyl}-4-oxoazetidine-2-carboxylic acid | 2-azetidinecarboxylic acid, 3-[(2-amino-4-pyridinyl)methyl]-1-[[[(1R)-1-cyclohexylethyl]amino]carbonyl]-4-oxo-, (2S,3R)- | (2S,

Storage

Room temperature

Specifications

Synonyms

1803270-60-1 | (2S, 3R)-3-[(2-aminopyridin-4-yl)methyl]-1-{[(1R)-1-cyclohexylethyl]carbamoyl}-4-oxoazetidine-2-carboxylic acid | 2-azetidinecarboxylic acid, 3-[(2-amino-4-pyridinyl)methyl]-1-[[[(1R)-1-cyclohexylethyl]amino]carbonyl]-4-oxo-, (2S, 3R)- | (2S,

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of coagulation factor XI

Names and Identifiers

• Canonical Smiles: Nc1nccc(c1)C[C@@H]1[C@H](N(C1=O)C(=O)N[C@H](C)C1CCCCC1)C(=O)O
• IUPAC Name: (2S,3R)-3-[(2-aminopyridin-4-yl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
• InChIKey: NYPSZHLKEMYZKK-XFJVYGCCSA-N
• INCHI: 1S/C19H26N4O4/c1-11(13-5-3-2-4-6-13)22-19(27)23-16(18(25)26)14(17(23)24)9-12-7-8-21-15(20)10-12/h7-8,10-11,13-14,16H,2-6,9H2,1H3,(H2,20,21)(H,22,27)(H,25,26)/t11-,14-,16+/m1/s1
• Isomeric SMILES: C[C@H](C1CCCCC1)NC(=O)N2[C@@H]([C@H](C2=O)CC3=CC(=NC=C3)N)C(=O)O
• PubChem CID: 118291958

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
              • Level8 N-acyl-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-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: Polyhalopyridines Methylpyridines Hydroxypyridines Heterocyclic fatty acids Branched fatty acids Azetidinecarboxylic acids 2-halopyridines N-acyl amines Imidolactams Heteroaromatic compounds Dicarboximides Beta lactams Organic carbonic acids and derivatives Amino acids Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Carboximidamides Azacyclic compounds Amidines Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha-amino acid - Polyhalopyridine - 2-halopyridine - Methylpyridine - Hydroxypyridine - Heterocyclic fatty acid - Branched fatty acid - Azetidinecarboxylic acid - Fatty acyl - Imidolactam - Pyridine - N-acyl-amine - Heteroaromatic compound - Dicarboximide - Beta-lactam - Amino acid - Carbonic acid derivative - Lactam - Azetidine - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Monocarboxylic acid or derivatives - Carboxylic acid - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid 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)

F11 Tchem Coagulation factor XI (0 Activities)

Discover Target: F11

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