Abanoquil (methylsulfate)

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Description

Abanoquil methylsulfate (UK-52046 methylsulfate) is an alpha-1 family adrenergic receptor antagonist. Abanoquil methylsulfate can be used in research on cardiovascular diseases such as arrhythmias and erectile dysfunction[1][2].

CAS Number

118931-00-3

Product Name Alternative

UK-52046 (methylsulfate)

UNSPSC

12352005

Target

Adrenergic Receptor

Related Pathways

GPCR/G Protein; Neuronal Signaling

Applications

Neuroscience-Neuromodulation

Field of Research

Cardiovascular Disease

Smiles

COC1=C(C=C2C(N)=CC(N3CC4=C(CC3)C=C(C(OC)=C4)OC)=NC2=C1)OC.O=S(C)(O)=O

Molecular Formula

C23H29N3O7S

Molecular Weight

491.56

References & Citations

[1]Giraldi A, et al. Abanoquil, a new alpha-1 adrenoceptor antagonist. In vitro and in vivo effect on erectile tissue. Int J Impot Res. 2000 Mar;12 Suppl 1:S37-40. |[2]Tham TC, et al. Dose-dependent alpha 1-adrenoceptor antagonist activity of the anti-arrhythmic drug, abanoquil (UK-52,046), without reduction in blood pressure in man. Br J Clin Pharmacol. 1992 Apr;33 (4) :405-9.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

UK 52046

CAS Number	118931-00-3
PubChem CID	164088
IUPAC Name	2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxyquinolin-4-amine;methanesulfonic acid
Molecular Formula	C23H29N3O7S
Molecular Weight	491.6
Topological Polar Surface Area	142
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Heavy Atom Count	34
Formal Charge	0
Complexity	631

SMILES

COC1=C(C=C2CN(CCC2=C1)C3=NC4=CC(=C(C=C4C(=C3)N)OC)OC)OC.CS(=O)(=O)O

InChI

InChI=1S/C22H25N3O4.CH4O3S/c1-26-18-7-13-5-6-25(12-14(13)8-19(18)27-2)22-10-16(23)15-9-20(28-3)21(29-4)11-17(15)24-22;1-5(2,3)4/h7-11H,5-6,12H2,1-4H3,(H2,23,24);1H3,(H,2,3,4)

InChIKey

FMDPOTBKJNHQLC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 118931-00-3

CID: 164088

Formula: C23H29N3O7S

MW: 491.6

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	491.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	491.17262145
Monoisotopic Mass	491.17262145
Topological Polar Surface Area	142 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	631
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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Abanoquil (methylsulfate)

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