Basic information
- CAS
1332331-08-4- Standard SMILES
O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1- InChIKey
AQTPWCUIYUOEMG-INIZCTEOSA-N- Molecular formula
- C25H24N4O3
- Average molar mass
- 428.5 g/mol
Overview
a beta-ketoacyl reductase inhibitor; structure in first source
Names & identifiers
- Preferred name
- Gsk2194069
- IUPAC
- 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
- English name
- GSK2194069
- Molecular formula
- C25H24N4O3
- Molecular weight
- 428.48
Names & synonyms
GSK21940694-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one4-(4-(1-benzofuran-5-yl)phenyl)-3-(((3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-1H-1,2,4-triazol-5-oneRefChem:9225491332331-08-4GSK 2194069(S)-4-(4-(Benzofuran-5-yl)phenyl)-3-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-1H-1,2,4-triazol-5(4H)-oneGSK-21940693H-1,2,4-Triazol-3-one, 4-[4-(5-benzofuranyl)phenyl]-5-[[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl]-2,4-dihydro-4-[4-(1-Benzofuran-5-Yl)phenyl]-5-{[(3s)-1-(Cyclopropylcarbonyl)pyrrolidin-3-Yl]methyl}-2,4-Dihydro-3h-1,2,4-Triazol-3-One(S)-4-(4-(benzofuran-5-yl)phenyl)-5-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one2W4
Show more names
GSK2194069 >=97% (HPLC)GSK2194069 (GSK 2194069Fatty Acid Synthase Inhibitor II, GSK21940694-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-cyclopropanecarbonylpyrrolidin-3-yl]methyl}-2H-1,2,4-triazol-3-one - [AC79905]
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 78.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 773
Physicochemical properties
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 30 · DMF:30.0(Max Conc. mg/mL);70.01(Max Conc. mM)DMSO:54.28(Max Conc. mg/mL);126.68(Max Conc. mM)Ethanol:4.91(Max Conc. mg/mL);11.46(Max Conc. mM)
- form
- powder
- pka
- 6.15 · 6.15±0.20(Predicted)
- color
- white to light brown
- InChIKey
- AQTPWCUIYUOEMG-INIZCTEOSA-N
- SMILES
- O=C(C1CC1)N2CC[C@@H](CC(N3C4=CC=C(C5=CC=C(OC=C6)C6=C5)C=C4)=NNC3=O)C2
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501
- WGK Germany
- 3 · WGK 3
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H301
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Applications
UsesGSK 2194069 is a potent human fatty acid synthase (hFASN) inhibitor.
Suppliers33 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Aladdin Scientific[email protected]
InvivoChem中国13549236410 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
台州南峰药物研究所[email protected] 18616377689 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
上海喀露蓝科技有限公司18149758185 18149758185 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
都创（上海）医药科技有限公司021-58099077 · [email protected]
上海碧咸医药科技有限公司13816613772 · [email protected]
Related reactions
20 records
Compound notes
Loading…