GPR4 antagonist 1

CAT: 0804-HY-101536-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-101536-01Size:5 mg

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Description

GPR4 antagonist 1 is a GPR4 antagonist, with an IC50 of 189 nM.

CAS Number

1197879-16-5

UNSPSC

12352005

Target

GPR4

Type

Reference compound

Related Pathways

GPCR/G Protein

Applications

COVID-19-immunoregulation

Field of Research

Inflammation/Immunology; Cancer

Assay Protocol

https://www.medchemexpress.com/GPR4_antagonist_1.html

Purity

98.92

Solubility

DMSO : 125 mg/mL (ultrasonic)

Smiles

CC1=C2C(N(CC3=CC=C(/C=C/CN4CCN(C(C)C)CC4)C=C3)C(CC)=N2)=NC(C)=C1

Molecular Formula

C27H37N5

Molecular Weight

431.62

References & Citations

[1]ARYL SULFONOHYDRAZIDES. US 20090291942 A1.

Shipping Conditions

Room Temperature

Storage Conditions

-20°C, 3 years; 4°C, 2 years (Powder)

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

GPR4 antagonist 1

CAS Number	1197879-16-5
PubChem CID	57970302
IUPAC Name	2-ethyl-5,7-dimethyl-3-[[4-[(E)-3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine
Molecular Formula	C27H37N5
Molecular Weight	431.6
XLogP	5
Topological Polar Surface Area	37.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Heavy Atom Count	32
Formal Charge	0
Complexity	591

SMILES

CCC1=NC2=C(N1CC3=CC=C(C=C3)/C=C/CN4CCN(CC4)C(C)C)N=C(C=C2C)C

InChI

InChI=1S/C27H37N5/c1-6-25-29-26-21(4)18-22(5)28-27(26)32(25)19-24-11-9-23(10-12-24)8-7-13-30-14-16-31(17-15-30)20(2)3/h7-12,18,20H,6,13-17,19H2,1-5H3/b8-7+

InChIKey

UAMIBPKKKLTAKG-BQYQJAHWSA-N

Chemical Structure

2D Structure

CAS: 1197879-16-5

CID: 57970302

Formula: C27H37N5

MW: 431.6

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	431.6
XLogP3	5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	431.30489620
Monoisotopic Mass	431.30489620
Topological Polar Surface Area	37.2 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	591
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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