Buloxibutid - Moligand™, ≥98% , Agonist of AT 2 receptor, CAS No.477775-14-7, Agonist of AT 2 receptor

CAS: 477775-14-7 Cat. No.: B608938 Molecular Weight: 475.62 PubChem CID: 9804984

GRADE & PURITY Moligand™, ≥98%

Synonyms

Q27076423 | SB18730 | butyl 3-(4-((1H-imidazol-1-yl)methyl)phenyl)-5-isobutylthiophen-2-ylsulfonylcarbamate | N-Butyloxycarbonyl-3-(4-imidazol-1-ylmethylphenyl)-5-iso-butylthiophene-2-sulfonamide | NSC 89618 | compound 21 [PMID: 22802221] | CUA77514 | 4,4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Buloxibutid (AT2 receptor agonist C21) is a agentlike selective angiotensin II AT2 receptor agonist with Ki values of 0.4 nM and >10 μM for the AT2 receptor and AT1 receptor, respectively.

Specifications

Synonyms

Q27076423 | SB18730 | butyl 3-(4-((1H-imidazol-1-yl)methyl)phenyl)-5-isobutylthiophen-2-ylsulfonylcarbamate | N-Butyloxycarbonyl-3-(4-imidazol-1-ylmethylphenyl)-5-iso-butylthiophene-2-sulfonamide | NSC 89618 | compound 21 [PMID: 22802221] | CUA77514 | 4, 4

Specifications & Purity

Moligand™, ≥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.

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of AT 2 receptor

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528763641
• Canonical Smiles: CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)CN3C=CN=C3
• IUPAC Name: butyl N-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
• InChIKey: XTEOJPUYZWEXFI-UHFFFAOYSA-N
• INCHI: 1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)
• Isomeric SMILES: CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)CN3C=CN=C3
• Alternate CAS: 477775-14-7
• PubChem CID: 9804984
• MeSH Entry Terms: butyl (3-(4-((1H-imidazol-1-yl)methyl)phenyl)-5-isobutylthiophen-2-yl)sulfonylcarbamate;C-21;C-21 sodium;C21;C21 sodium;Compound 21;compound 21 sodium
• Molecular Weight: 475.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass 2,3,5-trisubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: 2,3,5-trisubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,3,5-trisubstituted thiophenes
• Alternative Parents: N-substituted imidazoles Benzene and substituted derivatives Organosulfonic acids and derivatives Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3,5-trisubstituted thiophene - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- and C5-positions.
• 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)

AGTR2 Tchem Type-2 angiotensin II receptor (7 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

CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)

Discover Target: CYP2C8

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)

Discover Target: CYP2B6

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 Type-1A angiotensin II receptor (520 Activities)

Discover Target: Agtr1

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

Rattus norvegicus (775804 Activities)

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

NG108-15 (132 Activities)

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

Angiotensin type II receptor (30 Activities)

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

Agtr1b Angiotensin II receptor (AT-1) type-1 (1480 Activities)

Discover Target: Agtr1b

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 475.600 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 475.16 Da
• Monoisotopic Mass: 475.16 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 690.000
• 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