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A-1165442 - 99%, high purity , CAS No.1221443-94-2

COA

Grade & Purity:

≥99%

Cas Number: 1221443-94-2
Molecular Weight: 431.86
PubChem CID: 46191567

In stock

Item Number

A646393

Grouped product items
SKU	Size	Availability	Price
A646393-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$420.90
A646393-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$720.90
A646393-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,440.90
A646393-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,340.90
A646393-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,360.90

View related series

Ion channel (2197) Membrane Transporter/Ion Channel (1822) Neuronal Signaling (3320) TRP Channel (181)

Basic Description

Specifications & Purity	≥99%
Biochemical and Physiological Mechanisms	A-1165442 is a potent, competitive and orally available TRPV1 antagonist with an IC 50 of 9 nM for human TRPV1.
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	A-1165442 is a potent, competitive and orally available TRPV1 antagonist with an IC 50 of 9 nM for human TRPV1. In Vitro A-1165442 displays potent, competitive antagonism at recombinant human TRPV1 activated by capsaicin (IC 50 =9 nM) and incomplete blockade of acid-evoked response (62% block at 30 μM). A-1165442 possesses excellent selectivity (>100-fold) versus other members of the TRP family (TRPA1, TRPM8, TRPV2, TRPV3) and other receptors expressed in peripheral sensory neurons including P2X2/3, Cav2.2, Nav channels, and KCNQ2/3. A-1165442 shows minimal cross-reactivity upon evaluation (10 μM) in a broad screening panel (n=74, CEREP) of cell-surface receptors, ion channels, and enzymes. MCE has not independently confirmed the accuracy of these methods. They are for reference only. In Vivo A-1165442 exhibits excellent pharmacological selectivity, has a favorable pharmacokinetic profile, and demonstrates good efficacy against osteoarthritis pain in rodents. Oral administration of A-1165442 prevents capsaicin-induced nocifensive behaviors in rats, with an ED 50 of 9.5 μmol/kg corresponding to plasma concentration of 420 ng/mL (970 nM). A single dose of A-1165442 produces a robust effect on grip force, with an ED 50 of 35 μmol/kg measured 1 h postdosing. Repeated dosing of A-1165442 results in an increase in potency relative to acute analgesic efficacy. No significant changes in core body temperature is observed in conscious rats dosed with A-1165442 and this temperature-neutral profile is maintained in conscious dogs . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Form:Solid IC50& Target:IC50: 9 nM (human TRPV1)

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Isoquinolines and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Isoquinolines and derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Isoquinolines and derivatives
Alternative Parents	1-benzopyrans Alkyl aryl ethers Methylpyridines Aryl chlorides Benzenoids Heteroaromatic compounds Ureas Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Alkyl fluorides Organofluorides Organonitrogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Chromane - Benzopyran - Isoquinoline - 1-benzopyran - Alkyl aryl ether - Methylpyridine - Aryl chloride - Aryl halide - Benzenoid - Pyridine - Heteroaromatic compound - Urea - Oxacycle - Ether - Azacycle - Organochloride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
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)

TRPV1 Tclin Transient receptor potential cation channel subfamily V member 1 (1 Activities)

Discover Target: TRPV1

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

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

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

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

Associated Targets(non-human)

Canis familiaris (36305 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
INCHI	InChI=1S/C22H20ClF2N3O2/c1-13-7-17-14(10-26-13)3-2-4-18(17)27-21(29)28-19-9-22(11-24,12-25)30-20-8-15(23)5-6-16(19)20/h2-8,10,19H,9,11-12H2,1H3,(H2,27,28,29)/t19-/m1/s1
InChIKey	VJJGAJAUECQWSZ-LJQANCHMSA-N
Smiles	CC1=CC2=C(C=CC=C2NC(=O)NC3CC(OC4=C3C=CC(=C4)Cl)(CF)CF)C=N1
Isomeric SMILES	CC1=CC2=C(C=CC=C2NC(=O)N[C@@H]3CC(OC4=C3C=CC(=C4)Cl)(CF)CF)C=N1
PubChem CID	46191567
MeSH Entry Terms	1-(7-chloro-2,2-bis(fluoromethyl)chroman-4-yl)-3-(3-methylisoquinolin-5-yl)urea;A-1165442
Molecular Weight	431.86

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

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

Analytical Chart:

Chemical and Physical Properties

Solubility	DMSO : ≥ 100 mg/mL (231.56 mM) H2O : <0.1 mg/mL (insoluble)
Molecular Weight	431.900 g/mol
XLogP3	4.300
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	431.121 Da
Monoisotopic Mass	431.121 Da
Topological Polar Surface Area	63.300 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	609.000
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

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