L162389 - Moligand™, ≥98% , CAS No.169281-53-2

CAS: 169281-53-2 Cat. No.: L648036 Formula: C₃₁H₃₈N₄O₄S Molecular Weight: 562.72 PubChem CID: 9850834

GRADE & PURITY Moligand™, ≥98%

Synonyms

Butyl ((4'-((2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl)-5-propyl-[1,1'-biphenyl]-2-yl)sulfonyl)carbamate | L-162389 | L 162389 | Carbamic acid, N-[[4'-[(2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl]-5-propyl[1,1'-biphenyl]-2-y

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

L162389 is a potent antagonist of angiotensin AT1 receptor with K i of 28 nM.

In Vitro

L-162,389 stimulates phosphatidylinositol turnover, albeit only to a small percentage of the angiotensin response. L-162,389 acts as angiotensin antagonist with IC 50 value of 105 nM. 

Specifications

Synonyms

Butyl ((4'-((2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl)-5-propyl-[1,1'-biphenyl]-2-yl)sulfonyl)carbamate | L-162389 | L 162389 | Carbamic acid, N-[[4'-[(2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl]-5-propyl[1,1'-biphenyl]-2-y

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

L162389 is a potent antagonist of angiotensin AT1 receptor with K i of 28 nM.

Storage

Protected from light,Store at -20°C,Argon charged

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCOC(=O)NS(=O)(=O)C1=C(C=C(C=C1)CCC)C2=CC=C(C=C2)CN3C(=NC4=C3N=C(C=C4C)C)CC
• IUPAC Name: butyl N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-propylphenyl]sulfonylcarbamate
• InChIKey: MLGCITBDCGSKQS-UHFFFAOYSA-N
• INCHI: 1S/C31H38N4O4S/c1-6-9-17-39-31(36)34-40(37,38)27-16-13-23(10-7-2)19-26(27)25-14-11-24(12-15-25)20-35-28(8-3)33-29-21(4)18-22(5)32-30(29)35/h11-16,18-19H,6-10,17,20H2,1-5H3,(H,34,36)
• Isomeric SMILES: CCCCOC(=O)NS(=O)(=O)C1=C(C=C(C=C1)CCC)C2=CC=C(C=C2)CN3C(=NC4=C3N=C(C=C4C)C)CC
• PubChem CID: 9850834
• Molecular Weight: 562.72

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzenesulfonamides Phenylpropanes Imidazopyridines Benzenesulfonyl compounds Methylpyridines N-substituted imidazoles Organosulfonic acids and derivatives Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Benzenesulfonamide - Imidazopyridine - Benzenesulfonyl group - Phenylpropane - Methylpyridine - N-substituted imidazole - Pyridine - Azole - Imidazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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)

AGTR1 Tclin Type-1 angiotensin II receptor (2 Activities)

Discover Target: AGTR1

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

AGTR2 Tchem Type-2 angiotensin II receptor (5 Activities)

Discover Target: AGTR2

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

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

Discover Target: AGTR1

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

Associated Targets(non-human)

Agtr2 Angiotensin II type 2 (AT-2) receptor (803 Activities)

Discover Target: Agtr2

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

AGTR1 Angiotensin II type 1a (AT-1a) receptor (440 Activities)

Discover Target: AGTR1

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 562.700 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 562.261 Da
• Monoisotopic Mass: 562.261 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 904.000
• 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