Vipoglanstat

CAT: 0804-HY-147416-02Size: 10 mM - 1 mLDry Ice: NoHazardous: No

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CAT#:0804-HY-147416-02Size:10 mM - 1 mL

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Description

Vipoglanstat (BI 1029539), a carboxamide, is a potent and selective, non-peptide and orally active small molecular inhibitor of human prostaglandin E synthase 1 (mPGES-1) . Vipoglanstat also has anti-inflammatory activity[1][2].

CAS Number

1360622-01-0

Product Name Alternative

BI 1029539; GS-248; OX-MPI

UNSPSC

12352005

Target

PGE synthase

Type

Reference compound

Related Pathways

Immunology/Inflammation

Applications

COVID-19-immunoregulation

Field of Research

Infection; Cancer

Assay Protocol

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

Purity

99.86

Solubility

DMSO : 150 mg/mL (ultrasonic)

Smiles

CN1C2=CC(OCC(F)F)=C(C(N[C@@H]3CC[C@H](CC3)C(F)(F)F)=O)C=C2N=C1NC4=C(C(CNC(C(C)(C)C)=O)=CC=C4Cl)Cl

Molecular Formula

C30H34Cl2F5N5O3

Molecular Weight

678.52

References & Citations

[1]International Nonproprietary Names for Pharmaceutical Substances (INN) . WHO Drug Information, Vol. 36, No. 2, 2022. |[2]Malarvizhi Gurusamy, et al. Inhibition of microsomal prostaglandin E synthase-1 ameliorates acute lung injury in mice.|[3]Yan-Yu Zhang, et al. Microsomal prostaglandin E 2 synthase-1 and its inhibitors: Molecular mechanisms and therapeutic significance. Pharmacol Res. 2022 Jan;175:105977.

Shipping Conditions

Room Temperature

Storage Conditions

4°C (Powder, sealed storage, away from moisture and light)

Scientific Category

Reference compound1

Clinical Information

Phase 2

Chemical Information

Vipoglanstat

CAS Number	1360622-01-0
PubChem CID	56649447
IUPAC Name	2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
Molecular Formula	C30H34Cl2F5N5O3
Molecular Weight	678.5
XLogP	7.8
Topological Polar Surface Area	97.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	10
Heavy Atom Count	45
Formal Charge	0
Complexity	1010

SMILES

CC(C)(C)C(=O)NCC1=C(C(=C(C=C1)Cl)NC2=NC3=C(N2C)C=C(C(=C3)C(=O)NC4CCC(CC4)C(F)(F)F)OCC(F)F)Cl

InChI

InChI=1S/C30H34Cl2F5N5O3/c1-29(2,3)27(44)38-13-15-5-10-19(31)25(24(15)32)41-28-40-20-11-18(22(45-14-23(33)34)12-21(20)42(28)4)26(43)39-17-8-6-16(7-9-17)30(35,36)37/h5,10-12,16-17,23H,6-9,13-14H2,1-4H3,(H,38,44)(H,39,43)(H,40,41)

InChIKey

PFORUFFGGNOLPJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1360622-01-0

CID: 56649447

Formula: C30H34Cl2F5N5O3

MW: 678.5

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	678.5
XLogP3	7.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	10
Exact Mass	677.1958862
Monoisotopic Mass	677.1958862
Topological Polar Surface Area	97.3 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1010
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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Catalog	Name
BA6166-10	Vipoglanstat

Vipoglanstat

Chemical Information

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