Atrasentan Hydrochloride - ≥98% , Endothelin receptor ET-A antagonist, CAS No.195733-43-8, Endothelin receptor ET-A antagonist

CAS: 195733-43-8 Cat. No.: A355352 Molecular Weight: 547.08

GRADE & PURITY ≥98%

Synonyms

Atrasentan HCl | BS-16407 | (2R,3R,4S)-1-((Dibutylcarbamoyl)methyl)-2-(p-methoxyphenyl)-4-(3,4-(methylenedioxy)phenyl)-3-pyrrolidinecarboxylic acid, monohydrochloride | (2R,3R,4S)-4-(Benzo[d][1,3]dioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyph

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Atrasentan hydrochloride (ABT-627 hydrochloride) is a selective endothelin A receptor antagonist with an IC50 of 0.0551 nM for ETA.

Specifications

Synonyms

Atrasentan HCl | BS-16407 | (2R, 3R, 4S)-1-((Dibutylcarbamoyl)methyl)-2-(p-methoxyphenyl)-4-(3, 4-(methylenedioxy)phenyl)-3-pyrrolidinecarboxylic acid, monohydrochloride | (2R, 3R, 4S)-4-(Benzo[d][1, 3]dioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyph

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

ANTAGONIST

Mechanism of action

Endothelin receptor ET-A antagonist

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4.Cl
• IUPAC Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
• InChIKey: IJFUJIFSUKPWCZ-SQMFDTLJSA-N
• INCHI: 1S/C29H38N2O6.ClH/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20;/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34);1H/t23-,27-,28+;/m1./s1
• Isomeric SMILES: CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4.Cl
• Alternate CAS: 173937-91-2
• Molecular Weight: 547.08
• Reaxy-Rn: 38123452
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38123452&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Alpha amino acids and derivatives Benzodioxoles Pyrrolidine carboxylic acids Anisoles Phenoxy compounds Methoxybenzenes Aralkylamines Alkyl aryl ethers N-alkylpyrrolidines Pyrroles Tertiary carboxylic acid amides Amino acids Trialkylamines Monocarboxylic acids and derivatives Acetals Oxacyclic compounds Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyrrolidine - Alpha-amino acid or derivatives - Benzodioxole - Phenol ether - Phenoxy compound - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Methoxybenzene - Anisole - Aralkylamine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Tertiary carboxylic acid amide - Pyrrole - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Azacycle - Oxacycle - Acetal - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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(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: DMSO: 2 mg/mL, clear
• Sensitivity: Moisture sensitive
• Molecular Weight: 547.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 12
• Exact Mass: 546.25 Da
• Monoisotopic Mass: 546.25 Da
• Topological Polar Surface Area: 88.500 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 734.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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: 2

XLogP3