Basic information
- CAS
130717-51-0- Standard SMILES
COc1ccc(-c2nc(C(=O)N3CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1.Cl- InChIKey
YWMAVHIKOAOSFM-UHFFFAOYSA-N- Molecular formula
- C23H26ClN3O3S
- Average molar mass
- 460 g/mol
- Monoisotopic mass
- 459.1383406
Overview
structure given in first source
Names & identifiers
- Preferred name
- 1-((4,5-Bis(4-methoxyphenyl)-2-thiazoyl)carbonyl)-4-methylpiperazine
- IUPAC
- [4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
- English name
- FR 122047 hydrochloride
- Molecular formula
- C23H26ClN3O3S
- Molecular weight
- 459.99
Names & synonyms
130717-51-01-((4,5-Bis(4-methoxyphenyl)-2-thiazoyl)carbonyl)-4-methylpiperazinePiperazine, 1-((4,5-bis(4-methoxyphenyl)-2-thiazolyl)carbonyl)-4-methyl-, monohydrochlorideRefChem:73845FR 122047 hydrochlorideFR122047 (hydrochloride)(4,5-Bis(4-methoxyphenyl)thiazol-2-yl)(4-methylpiperazin-1-yl)methanone hydrochlorideFR122047 hydrochloride1-[[4,5-BIS(4-METHOXYPHENYL)-2-THIAZOLYL]CARBONYL]-4-METHYLPIPERAZINE HYDROCHLORIDEMethanone, [4,5-bis(4-methoxyphenyl)-2-thiazolyl](4-methyl-1-piperazinyl)-, hydrochloride (1:1)[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone;hydrochlorideSR-01000597794
Show more names
FR 122047FR122047HClCOX-1 Inhibitor, FR122047 - CAS 130717-51-0 - Calbiochem5-Bis(4-methoxyphenyl-2-thiazoyl)carbonyl]-4-methylpiperazine5-Bis(4-methoxyphenyl-2-[(1-methylpiperazin-4-yl)carbonyl]thiazole(4,5-bis(4-methoxyphenyl)thiazol-2-yl)(4-methylpiperazin-1-yl)methanone HCl
Properties
Computed structural properties
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 556
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- solubility
- 50 mg/mL, · methylene chloride: 50 mg/mL, slightly hazy, yellow
- form
- powder
- color
- faint yellow
- biological source
- synthetic (organic)
- Water Solubility
- 10 mM · Soluble to 10 mM in water
- InChI
- 1S/C23H25N3O3S.ClH/c1-25-12-14-26(15-13-25)23(27)22-24-20(16-4-8-18(28-2)9-5-16)21(30-22)17-6-10-19(29-3)11-7-17;/h4-11H,12-15H2,1-3H3;1H
- InChIKey
- YWMAVHIKOAOSFM-UHFFFAOYSA-N
- SMILES
- Cl[H].COc1ccc(cc1)-c2nc(sc2-c3ccc(OC)cc3)C(=O)N4CCN(C)CC4
- UNSPSC Code
- 51111800 · 51111800
- NACRES
- 77 · NA.77
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds or agents that combine with cyclooxygenase (PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES) and thereby prevent its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes.
Applications
DescriptionFR122047 is a selective inhibitor of COX-1. The IC50 values for inhibition of human COX-1 and COX-2 are 0.028 and 65 μM, respectively. In human platelet-rich plasma, FR122047 inhibits arachidonic acid, collagen, and ADP-induced platelet aggregation with an IC50 of 180-200 nM, which is nearly 100 times more potent than aspirin. Unlike aspirin, FR122047 does not induce gastric damage upon oral administration at doses (100 mg/kg) far in excess of the dose needed for complete suppression of platelet COX-1. In some models of inflammation, such as collagen-induced arthritis in the rat, FR122047 has an anti-inflammatory effect, implying a role for COX-1 in these models.
UsesFR 122047 Hydrochloride is a selective cyclooxygenase-1 (Cox-1) inhibitor.
Suppliers21 total
Aladdin Scientific[email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
杭州辅润医药科技有限公司15658004993 · [email protected]
InvivoChem中国13549236410 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
Related reactions
0 records
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Compound notes
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