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Batefenterol - 10mM in DMSO, high purity , CAS No.743461-65-6, Muscarinic acetylcholine receptor M3 antagonist

COA COA
    Grade & Purity:
  • 10mM in DMSO
In stock
Item Number
B425791
Grouped product items
SKU Size
Availability
 Price Qty
B425791-1ml
1ml
Available within 4-8 weeks(?)
Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!
$241.90
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β-adrenergic receptor Selective Inhibitors | Agonists | Antagonists

View related series
Class A GPCR (4138) Compound libraries (12325)

Basic Description

Synonyms Batefenterol | 743461-65-6 | GSK961081A | GSK961081 | GSK-961081 | TD-5959 | Batefenterol [USAN] | 1IAT42T80T | GSK-961081A | 743461-65-6 (free base) | (R)-1-(3-((2-Chloro-4-(((2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl)amino)methyl)-5-methoxyphenyl)amino)-3
Specifications & Purity 10mM in DMSO
Biochemical and Physiological Mechanisms Batefenterol (GSK961081, TD-5959) is both a muscarinic receptor antagonist and a β2-adrenoceptor agonist with Ki of 1.4 nM, 1.3 nM and 3.7 nM for hM2, hM3 muscarinic receptors and hβ2-adrenoceptor, respectively.
Storage Temp Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Action Type AGONIST
Mechanism of action Muscarinic acetylcholine receptor M3 antagonist
Product Description

Information

Batefenterol (GSK961081, TD-5959) is both amuscarinic receptorantagonist and aβ2-adrenoceptoragonist with Ki of 1.4 nM, 1.3 nM and 3.7 nM for hM2, hM3 muscarinic receptors and hβ2-adrenoceptor, respectively.

Targets

hM3 muscarinic receptor (Cell-free assay); hM2 muscarinic receptor (Cell-free assay); hβ2-adrenoceptor (Cell-free assay) 1.3 nM(Ki); 1.4 nM(Ki); 3.7 nM(Ki)

Taxonomic Classification

Taxonomy Tree

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 Beta amino acids and derivatives  8-hydroxyquinolines  Hydroquinolones  Hydroxyquinolines  Phenylcarbamic acid esters  Hydroquinolines  Anilides  Methoxyanilines  Anisoles  Benzylamines  Phenylmethylamines  Phenoxy compounds  Methoxybenzenes  N-arylamides  Pyridinones  Chlorobenzenes  Alkyl aryl ethers  Aralkylamines  1-hydroxy-2-unsubstituted benzenoids  Piperidines  Aryl chlorides  Heteroaromatic compounds  Carbamate esters  Trialkylamines  Secondary alcohols  Secondary carboxylic acid amides  Lactams  1,2-aminoalcohols  Dialkylamines  Azacyclic compounds  Aromatic alcohols  Carbonyl compounds  Hydrocarbon derivatives  Organic oxides  Organochlorides  
Molecular Framework Aromatic heteropolycyclic compounds
Substituents Biphenyl - Beta amino acid or derivatives - 8-hydroxyquinoline - Hydroxyquinoline - Dihydroquinolone - Phenylcarbamic acid ester - Dihydroquinoline - Quinoline - Methoxyaniline - Anilide - Anisole - Phenol ether - Phenylmethylamine - Methoxybenzene - Benzylamine - N-arylamide - Phenoxy compound - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Halobenzene - Chlorobenzene - Phenol - Pyridinone - Aralkylamine - Pyridine - Piperidine - Aryl chloride - Aryl halide - Heteroaromatic compound - Carbamic acid ester - Lactam - 1,2-aminoalcohol - Amino acid or derivatives - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Ether - Carbonyl group - Organooxygen compound - Organic oxygen compound - Aromatic alcohol - Alcohol - Organic nitrogen compound - Organonitrogen compound - Amine - Organochloride - Organic oxide - Hydrocarbon derivative - Organohalogen compound - 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

Product Properties

ALogP 4.546
hba_count 5
HBD Count 6
Rotatable Bond 14

Associated Targets(Human)

ADRB2 Tclin Beta-2 adrenergic receptor (2 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
CHRM3 Tclin Muscarinic acetylcholine receptor M3 (2 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CSNK1D Tchem Casein kinase I delta (4546 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
U2OS (164939 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
FPR2 Tchem Lipoxin A4 receptor (3472 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
BRPF1 Tchem Peregrin (2217 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HEK-293T (167025 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Aplnr Apelin receptor (201 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Mapk1 MAP kinase ERK2 (650 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Salmonella typhimurium (15756 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Cavia porcellus (23802 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Canis familiaris (36305 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Gpr119 Glucose-dependent insulinotropic receptor (270 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Liver microsome (341 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
INCHI InChI=1S/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t35-/m0/s1
InChIKey URWYQGVSPQJGGB-DHUJRADRSA-N
Smiles COC1=CC(=C(C=C1CNCC(C2=C3C=CC(=O)NC3=C(C=C2)O)O)Cl)NC(=O)CCN4CCC(CC4)OC(=O)NC5=CC=CC=C5C6=CC=CC=C6
Isomeric SMILES COC1=CC(=C(C=C1CNC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O)Cl)NC(=O)CCN4CCC(CC4)OC(=O)NC5=CC=CC=C5C6=CC=CC=C6
Molecular Weight 740.24
Reaxy-Rn 26406040
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26406040&ln=

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

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

Chemical and Physical Properties

DMSO(mg / mL) Max Solubility 100
DMSO(mM) Max Solubility 135.091321733492
Water(mg / mL) Max Solubility ＜1
Molecular Weight 740.200 g/mol
XLogP3 4.400
Hydrogen Bond Donor Count 6
Hydrogen Bond Acceptor Count 9
Rotatable Bond Count 14
Exact Mass 739.277 Da
Monoisotopic Mass 739.277 Da
Topological Polar Surface Area 161.000 Ų
Heavy Atom Count 53
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

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