Bradykinin Fragment 1-8 acetate salt hydrate - Moligand™, ≥95%(HPLC) , Agonist of B 1 receptor;Agonist of B 2 receptor, CAS No.15958-92-6, Agonist of B 1 receptor;Agonist of B 2 receptor

CAS: 15958-92-6 Cat. No.: B118776 Molecular Weight: 904.02

GRADE & PURITY Moligand™, ≥95%(HPLC)

Synonyms

(S)-2-((S)-1-((S)-2-((S)-2-(2-((S)-1-((S)-1-((S)-2-amino-5-guanidinopentanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)acetamido)-3-phenylpropanamido)-3-hydroxypropanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid | Bradykinin(1-8) | Bradyki

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(S)-2-((S)-1-((S)-2-((S)-2-(2-((S)-1-((S)-1-((S)-2-amino-5-guanidinopentanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)acetamido)-3-phenylpropanamido)-3-hydroxypropanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid | Bradykinin(1-8) | Bradyki

Specifications & Purity

Moligand™, ≥95%(HPLC)

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 B 1 receptor;Agonist of B 2 receptor

Purity

≥95%(HPLC)

Names and Identifiers

• Canonical Smiles: C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)O
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• InChIKey: VCEHWDBVPZFHAG-POFDKVPJSA-N
• INCHI: 1S/C44H61N11O10/c45-29(15-7-19-48-44(46)47)40(61)55-22-10-18-35(55)42(63)54-21-8-16-33(54)38(59)49-25-36(57)50-30(23-27-11-3-1-4-12-27)37(58)52-32(26-56)41(62)53-20-9-17-34(53)39(60)51-31(43(64)65)24-28-13-5-2-6-14-28/h1-6,11-14,29-35,56H,7-10,15-26,45H2,(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H,64,65)(H4,46,47,48)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
• Isomeric SMILES: C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O
• WGK Germany: 3
• Molecular Weight: 904.02
• Reaxy-Rn: 24761714
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24761714&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Phenylalanine and derivatives Proline and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Phenylpropanoic acids Amphetamines and derivatives Pyrrolidinecarboxamides N-acylpyrrolidines Fatty amides Tertiary carboxylic acid amides Secondary carboxylic acid amides Amino acids Guanidines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboximidamides Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Primary alcohols Organic oxides Carbonyl compounds Hydrocarbon derivatives Monoalkylamines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Phenylalanine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Proline or derivatives - Alpha-amino acid amide - 3-phenylpropanoic-acid - Amphetamine or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - N-acylpyrrolidine - Monocyclic benzene moiety - Fatty acyl - Fatty amide - Benzenoid - Pyrrolidine - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Guanidine - Carboxamide group - Amino acid - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Carboximidamide - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alcohol - Primary aliphatic amine - Organic oxide - Hydrocarbon derivative - Primary amine - Primary alcohol - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide 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)

BDKRB2 Tclin B2 bradykinin receptor (0 Activities)

Discover Target: BDKRB2

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

BDKRB1 Tchem B1 bradykinin receptor (0 Activities)

Discover Target: BDKRB1

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

Associated Targets(non-human)

Bdkrb1 Bradykinin B1 receptor (77 Activities)

Discover Target: Bdkrb1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 904.000 g/mol
• XLogP3: -3.300
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 21
• Exact Mass: 903.46 Da
• Monoisotopic Mass: 903.46 Da
• Topological Polar Surface Area: 325.000 Ų
• Heavy Atom Count: 65
• Formal Charge: 0
• Complexity: 1720.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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