Tanogitran , CAS No.637328-69-9

CAS: 637328-69-9 Cat. No.: T669016 Fórmula: C₂₅H₃₁N₇O₃ Peso molecular: 477.6

Synonyms

Tanogitran|Tanogitran [INN]|BIBT986|BIBT-986|N-((2R)-2-(2-((4-Carbamimidoylanilino)methyl)-1-methyl-1H-benzimidazol-5-yl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)glycine|2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetic acid|(R)-2-(4-amidinophenylaminomethyl)-1-methyl-5-[1-(carboxymethylamino)-1-(pyrrolidinocarbonyl) -ethyl]-benzimidazole|(R)-2-(4-Amidinophenylaminomethyl)-1-methyl-5-[1-(carboxymethylamino)-1-(pyrrolidinocarbonyl)-ethyl]-benzimidazole|(R)-2-(4-Amidinophenylaminomethyl)-1-methyl-5-[l -(carboxymethylamino)-1-(pyrrolidinocarbonyl)-ethyl]-benzimidazole

Storage

Room temperature

Especificaciones

Sinónimos

Tanogitran | Tanogitran [INN] | BIBT986 | BIBT-986 | N-((2R)-2-(2-((4-Carbamimidoylanilino)methyl)-1-methyl-1H-benzimidazol-5-yl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)glycine | 2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetic acid | (R)-2-(4-amidinophenylaminomethyl) Show more

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Propiedades del producto

ALogP

-1

Nombres e identificadores

Sonrisas canónicas

CC(C1=CC2=C(C=C1)N(C(=N2)CNC3=CC=C(C=C3)C(=N)N)C)(C(=O)N4CCCC4)NCC(=O)O

IUPAC Name

2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetic acid

InChIKey

MAOALPSHCIBFJZ-RUZDIDTESA-N

INCHI

1S/C25H31N7O3/c1-25(29-15-22(33)34,24(35)32-11-3-4-12-32)17-7-10-20-19(13-17)30-21(31(20)2)14-28-18-8-5-16(6-9-18)23(26)27/h5-10,13,28-29H,3-4,11-12,14-15H2,1-2H3,(H3,26,27)(H,33,34)/t25-/m1/s1

Isómeros SMILES

C[C@@](C1=CC2=C(C=C1)N(C(=N2)CNC3=CC=C(C=C3)C(=N)N)C)(C(=O)N4CCCC4)NCC(=O)O

Peso molecular

477.6

Reaxy-Rn

15442996

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15442996&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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: Alpha amino acids Benzimidazoles Aniline and substituted anilines N-acylpyrrolidines Phenylalkylamines Secondary alkylarylamines N-substituted imidazoles Heteroaromatic compounds Tertiary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Carboximidamides Carboxamidines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Alpha-amino acid - Benzimidazole - N-acylpyrrolidine - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Aralkylamine - N-substituted imidazole - Benzenoid - Monocyclic benzene moiety - Pyrrolidine - Imidazole - Tertiary carboxylic acid amide - Azole - Heteroaromatic compound - Amino acid - Carboxamide group - Amidine - Azacycle - Carboxylic acid amidine - Organoheterocyclic compound - Carboxylic acid - Secondary aliphatic amine - Carboximidamide - Monocarboxylic acid or derivatives - Secondary amine - Organic nitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Objetivos asociados (humanos)

F10 Tclin Coagulation factor X (2 Activities)

Discover Target: F10

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

F2 Tclin Prothrombin (2 Activities)

Discover Target: F2

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

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 477.600 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 477.249 Da
• Monoisotopic Mass: 477.249 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 781.000
• 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 637328-69-9, the molecular formula is C25H31N7O3, and the molecular weight is 477.6 g/mol. InChIKey MAOALPSHCIBFJZ-RUZDIDTESA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.