AR-H067637 - Moligand™ , Inhibitor of coagulation factor II; thrombin, CAS No.A607724, Inhibitor of coagulation factor II; thrombin

CAS: A607724 Cat. No.: A607724 PubChem CID: 9811290

GRADE & PURITY Moligand™

Synonyms

Atecegatran|AR-H067637|433937-74-7|Atecegatran [WHO-DD]|AR-H 067637|AR-H-067637|Atecegatran [INN]|ARH-067637|(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]azetidine-2-carboxamide|917904-13-3|497U7679

Storage

Room temperature

Specifications

Synonyms

Atecegatran | AR-H067637 | 433937-74-7 | Atecegatran [WHO-DD] | AR-H 067637 | AR-H-067637 | Atecegatran [INN] | ARH-067637 | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]azetidine-2-carboxamide | 917904-13-3 | 497U7679

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of coagulation factor II; thrombin

Names and Identifiers

• Canonical Smiles: FC(Oc1cc(Cl)cc(c1)[C@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)O)F
• IUPAC Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]azetidine-2-carboxamide
• InChIKey: QTUUCFVBSVJGOH-DLBZAZTESA-N
• INCHI: 1S/C21H21ClF2N4O4/c22-14-7-13(8-15(9-14)32-21(23)24)17(29)20(31)28-6-5-16(28)19(30)27-10-11-1-3-12(4-2-11)18(25)26/h1-4,7-9,16-17,21,29H,5-6,10H2,(H3,25,26)(H,27,30)/t16-,17+/m0/s1
• Isomeric SMILES: C1CN([C@@H]1C(=O)NCC2=CC=C(C=C2)C(=N)N)C(=O)[C@@H](C3=CC(=CC(=C3)Cl)OC(F)F)O
• PubChem CID: 9811290

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

• 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
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Phenylacetamides Phenoxy compounds Phenol ethers Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Secondary carboxylic acid amides Azetidines Secondary alcohols Carboximidamides Carboxamidines Azacyclic compounds Hydrocarbon derivatives Alkyl fluorides Carbonyl compounds Aromatic alcohols Organic oxides Organochlorides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Phenylacetamide - Phenoxy compound - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Azetidine - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Amidine - Azacycle - Carboxylic acid amidine - Organoheterocyclic compound - Carboximidamide - Aromatic alcohol - Alcohol - Organic nitrogen compound - Alkyl halide - Carbonyl group - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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)

F2 Tclin Prothrombin (1 Activities)

Discover Target: F2

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

Chemical and Physical Properties

• Molecular Weight: 466.900 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 466.122 Da
• Monoisotopic Mass: 466.122 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 693.000
• 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