Dabigatran ethyl ester - Moligand™,≥98% , CAS No.429658-95-7

CAS: 429658-95-7 Cat. No.: D646164 Molecular Weight: 499.58 PubChem CID: 446804

GRADE & PURITY Moligand™, ≥98%

Synonyms

AC-27058 | Dabigatran etexilate related compound B [USP] | HB1174 | Dabigatran (ethyl ester) | Ethyl 3-((2-((4-carbamimidoylanilino)methyl)-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino)propanoate | BIBR 951 | ethyl 3-[[2-[(4-carbamimidoylanilino)me

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Dabigatran ethyl ester is an emerging anticoagulant which is a direct inhibitor of thrombin activity.

Specifications

Synonyms

AC-27058 | Dabigatran etexilate related compound B [USP] | HB1174 | Dabigatran (ethyl ester) | Ethyl 3-((2-((4-carbamimidoylanilino)methyl)-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino)propanoate | BIBR 951 | ethyl 3-[[2-[(4-carbamimidoylanilino)me

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Dabigatran ethyl ester is an emerging oral anticoagulant which is a direct inhibitor of thrombin activity. \nIC50 value:\nTarget: thrombin Dabigatran provides a stable anticoagulation effect without any need to perform periodical laboratory controls. Of n

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528764250
• Canonical Smiles: CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=N)N)C
• IUPAC Name: ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• InChIKey: BGLLICFSSKPUMR-UHFFFAOYSA-N
• INCHI: 1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)
• Isomeric SMILES: CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=N)N)C
• PubChem CID: 446804
• Molecular Weight: 499.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Pyridines and derivatives N-substituted imidazoles Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Carboxylic acid esters Azacyclic compounds Carboxamidines Carboximidamides Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - Benzenoid - Imidolactam - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Imidazole - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Carboximidamide - Secondary amine - Azacycle - Amidine - Carboxylic acid amidine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Amine - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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)

NQO2 Tchem Ribosyldihydronicotinamide dehydrogenase [quinone] (2 Activities)

Discover Target: NQO2

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

NQO2 Tchem Quinone reductase 2 (885 Activities)

Discover Target: NQO2

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: H2O : 1 mg/mL (2.00 mM; ultrasonic and warming and heat to 80°C) DMSO : 1 mg/mL (2.00 mM; Need ultrasonic)
• Sensitivity: light & Moisture sensitive
• Molecular Weight: 499.600 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 499.233 Da
• Monoisotopic Mass: 499.233 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 788.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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