MRGPRX1 agonist 1

CAT: 0931-T12104-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0931-T12104-01Size:1 mg

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CAS Number

2377379-39-8

Target

MRGPR

Related Pathways

GPCR/G Protein

Purity

0.9995

Bioactivity

MRGPRX1 agonist 1 is a highly potent agonist of MRGPRX1 (Mas-related G-protein-coupled receptor X1) with an EC50 of 50 nM.

Smiles

COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1ccc2c(N)nccc2c1

Molecular Formula

C23H21N3O4S

Molecular Weight

435.5

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

MRGPRX1 agonist 1

CAS Number	2377379-39-8
PubChem CID	139030531
IUPAC Name	N-[2-(1-aminoisoquinolin-6-yl)oxy-4-methylphenyl]-2-methoxybenzenesulfonamide
Molecular Formula	C23H21N3O4S
Molecular Weight	435.5
XLogP	4.1
Topological Polar Surface Area	112
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	31
Formal Charge	0
Complexity	685

SMILES

CC1=CC(=C(C=C1)NS(=O)(=O)C2=CC=CC=C2OC)OC3=CC4=C(C=C3)C(=NC=C4)N

InChI

InChI=1S/C23H21N3O4S/c1-15-7-10-19(26-31(27,28)22-6-4-3-5-20(22)29-2)21(13-15)30-17-8-9-18-16(14-17)11-12-25-23(18)24/h3-14,26H,1-2H3,(H2,24,25)

InChIKey

BWEJNHRMGZUMNU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2377379-39-8

CID: 139030531

Formula: C23H21N3O4S

MW: 435.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	435.5
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	435.12527733
Monoisotopic Mass	435.12527733
Topological Polar Surface Area	112 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	685
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	1
Compound Is Canonicalized	Yes

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HY-143880	MRGPRX1 agonist 4
HY-143878	MRGPRX1 agonist 2
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GTR19187976-01	MRGPRX1 agonist 3
324368-01	MRGPRX1
324370	MRGPRX1 discontinued
MBS7119329-01	MRGPRX1 Antibody

MRGPRX1 agonist 1

Chemical Information

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