Skip to the beginning of the images gallery

anatibant , Bradykinin B2 receptor antagonist, CAS No.209733-45-9, Bradykinin B2 receptor antagonist

COA

Grade & Purity:

Moligand™

Cas Number: 209733-45-9
Molecular Weight: 711.7
PubChem CID: 9831652

In stock

Item Number

A607640

Grouped product items
SKU	Size	Availability	Price	Qty
A607640-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,017.90
A607640-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,600.90

View related series

B2 receptor Antagonist (17) Class A GPCR (4138)

Basic Description

Synonyms	UNII-CLO4JRD21F \| (2S)-N-(3-(4-Carbamimidoylbenzamido)propyl)-1-(2,4-dichloro-3-((2,4-dimethyl-8-quinolyloxy)methyl)phenylsulfonyl)pyrrolidine-2-carboxamide \| LF 16-0687 \| GTPL679 \| AKOS040747817 \| Anatibant \| 209733-45-9 (free base) \| C20010 \| CHEBI:1388
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	ANTAGONIST
Mechanism of action	Bradykinin B2 receptor antagonist

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Amino acids and derivatives
        Level6 Alpha amino acids and derivatives
        Level7 Proline and derivatives

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent	Proline and derivatives
Alternative Parents	Alpha amino acid amides Quinolines and derivatives Benzenesulfonamides Benzamides Benzenesulfonyl compounds Pyrrolidinecarboxamides Benzoyl derivatives Dichlorobenzenes Methylpyridines Alkyl aryl ethers Aryl chlorides Organosulfonamides Heteroaromatic compounds Sulfonyls Secondary carboxylic acid amides Carboximidamides Carboxamidines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organopnictogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Proline or derivatives - Alpha-amino acid amide - Benzenesulfonamide - Quinoline - Benzamide - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoyl - 1,3-dichlorobenzene - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Alkyl aryl ether - Methylpyridine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Organosulfonic acid amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrolidine - Sulfonyl - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Carboximidamide - Amidine - Ether - Organoheterocyclic compound - Azacycle - Carboxylic acid amidine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organopnictogen compound - Organochloride - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
External Descriptors	Not available
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 (2 Activities)

Discover Target: BDKRB2

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

Names and Identifiers

IUPAC Name	(2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
INCHI	InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/t27-/m0/s1
InChIKey	XUHBBTKJWIBQMY-MHZLTWQESA-N
Smiles	CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)N4CCCC4C(=O)NCCCNC(=O)C5=CC=C(C=C5)C(=N)N)Cl)C
Isomeric SMILES	CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)N4CCC[C@H]4C(=O)NCCCNC(=O)C5=CC=C(C=C5)C(=N)N)Cl)C
Alternate CAS	209733-45-9
PubChem CID	9831652
MeSH Entry Terms	1-((2,4-dichloro-3-(((2,4-dimethylquinolin-8-yl)oxy) methyl)phenyl)sulfonyl)-N-(3-((4-(aminoimethyl) phenyl) carbonylamino)propyl)-2(S)-pyrrolidinecarboxamide;Anatibant;LF 16-0687;LF16-0687;LF16-0687Ms
Molecular Weight	711.7

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	711.700 g/mol
XLogP3	5.000
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	12
Exact Mass	710.184 Da
Monoisotopic Mass	710.184 Da
Topological Polar Surface Area	176.000 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	1230.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

Concentration

Volume

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

Volume 1 (V1)

Concentration 2 (C2)

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration