Atrasentan - Moligand™,≥98% , Antagonist of ET A receptor;Antagonist of ET B receptor, CAS No.173937-91-2, Antagonist of ET A receptor;Antagonist of ET B receptor

CAS: 173937-91-2 Cat. No.: A125773 Molecular Weight: 510.62 EC Number: 681-642-4

GRADE & PURITY Moligand™, ≥98%

Synonyms

ABT 627 | V6D7VK2215 | Q125083 | 2R-(4-methoxyphenyl)-4S(1,N-di(n-butyl)aminocarbonyl-methyl)-pyrrolidine-3R-carboxylic acid | Atrasentan | (2R,3R,4S)-1-((DIBUTYLCARBAMOYL)METHYL)-2-(P-METHOXYPHENYL)-4-(3,4-(METHYLENEDIOXY)PHENYL)-3-PYRROLIDINECARBOXYLIC

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

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

Specifications

Synonyms

ABT 627 | V6D7VK2215 | Q125083 | 2R-(4-methoxyphenyl)-4S(1, N-di(n-butyl)aminocarbonyl-methyl)-pyrrolidine-3R-carboxylic acid | Atrasentan | (2R, 3R, 4S)-1-((DIBUTYLCARBAMOYL)METHYL)-2-(P-METHOXYPHENYL)-4-(3, 4-(METHYLENEDIOXY)PHENYL)-3-PYRROLIDINECARBOXYLIC

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Selective endothelin ETA receptor antagonist Atrasentan is a selective endothelin ETA receptor antagonist, with an IC50 of 0.2 nM for ETA and 190 nM for ETB receptors. It inhibits endothelin-induced cell proliferation and has been studied as a potential t

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.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of ET A receptor;Antagonist of ET B receptor

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
• IUPAC Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
• InChIKey: MOTJMGVDPWRKOC-QPVYNBJUSA-N
• INCHI: 1S/C29H38N2O6/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)/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
• Molecular Weight: 510.62
• Reaxy-Rn: 13598090
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13598090&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 Anisoles Pyrrolidine carboxylic acids Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Aralkylamines N-alkylpyrrolidines Pyrroles Tertiary carboxylic acid amides Amino acids Trialkylamines Monocarboxylic acids and derivatives Oxacyclic compounds Carboxylic acids Azacyclic compounds Acetals Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyrrolidine - Alpha-amino acid or derivatives - Benzodioxole - Phenoxy compound - Anisole - Phenol ether - Pyrrolidine carboxylic acid - Methoxybenzene - Pyrrolidine carboxylic acid or derivatives - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Pyrrole - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Amino acid - Carboxamide group - Azacycle - Acetal - Oxacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - 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(Human)

EDNRA Tclin Endothelin-1 receptor (8 Activities)

Discover Target: EDNRA

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

EDNRB Tclin Endothelin receptor type B (3 Activities)

Discover Target: EDNRB

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

EDNRB Tclin Endothelin receptor ET-B (1928 Activities)

Discover Target: EDNRB

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

EDNRA Tclin Endothelin receptor ET-A (5008 Activities)

Discover Target: EDNRA

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

EDNRB Tclin Endothelin receptor, ET-A/ET-B (286 Activities)

Discover Target: EDNRB

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Oryctolagus cuniculus (11301 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Ednra Endothelin receptor (172 Activities)

Discover Target: Ednra

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: 25°C: DMSO
• Sensitivity: Moisture sensitive
• Molecular Weight: 510.600 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 12
• Exact Mass: 510.273 Da
• Monoisotopic Mass: 510.273 Da
• Topological Polar Surface Area: 88.500 Ų
• Heavy Atom Count: 37
• 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: 1