[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
Grundinformationen
- CAS
1229652-21-4- Standard-SMILES
O=C1S/C(=C\c2ccc(OCc3ccc(B(O)O)cc3)cc2)C(=O)N1Cc1ccc(F)cc1- InChIKey
BRWUZCBSWABPMR-XKZIYDEJSA-N- Summenformel
- C24H19BFNO5S
- Durchschnittliche Molmasse
- 463,3 g/mol
- Monoisotopische Masse
- 463,1061022
Namen und Bezeichner
- Bevorzugter Name
- [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
- IUPAC
- [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
- Englischer Name
- HA 130
- Summenformel
- C24H19BFNO5S
- Molmasse
- 463.29
Namen und Synonyme
HA1551312201-00-51229652-22-5HA-155(E/Z)-HA155B-[4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-5-thiazolidinylidene]methyl]phenoxy]methyl]phenyl]-boronic acid[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acidCHEMBL1173671(Z)-(4-((4-((3-(4-fluorobenzyl)-2,4-dioxothiazolidin-5-ylidene)methyl)phenoxy)methyl)phenyl)boronic acidBoronic acid, B-[4-[[4-[(Z)-[3-[(4-fluorophenyl)Methyl]-2,4-dioxo-5-thiazolidinylidene]Methyl]phenoxBoronic acid, B-[4-[[4-[(Z)-[3-[(4-fluorophenyl)Methyl]-2,4-dioxo-5-thiazolidinylidene]Methyl]phenoxy]Methyl]phenyl]-Atx Inhibitor IV
Weitere Namen anzeigen
HA 150HA 130CS-1606HA130 ，S0424HA130 (HA-130)HA130HA-130HA 130HA130, 10 mM in DMSOHA130 (Autotaxin Inhibitor)inhibit,HA 130,HA130,Phosphodiesterase (PDE),Inhibitor,HA-130
Eigenschaften
Berechnete Struktureigenschaften
- Polarare Oberfläche (TPSA)
- 112 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 33
- Formalladung
- 0
- Komplexität
- 714
Physikochemische Eigenschaften
- Siedepunkt
- 700.784 · 700.784±70.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.439 · 1.439±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · Store at -20°C
- Löslichkeit
- 10 · DMF:10.0(Max Conc. mg/mL);21.58(Max Conc. mM)DMSO:30.11(Max Conc. mg/mL);64.99(Max Conc. mM)Ethanol:0.5(Max Conc. mg/mL);1.08(Max Conc. mM)
- Aggregatzustand
- Powder
- pka
- 8.23 · 8.230±0.10(predicted)
- Farbe
- Light yellow to yellow
- InChI
- InChI=1S/C24H19BFNO5S/c26-20-8-4-17(5-9-20)14-27-23(28)22(33-24(27)29)13-16-6-10-21(11-7-16)32-15-18-2-1-3-19(12-18)25(30)31/h1-13,30-31H,14-15H2
- InChIKey
- VTNKMYWFWQTEHE-UHFFFAOYSA-N
- SMILES
- B(C1=CC=CC(COC2=CC=C(C=C3SC(=O)N(CC4=CC=C(F)C=C4)C3=O)C=C2)=C1)(O)O
Chemie und Industrie
Anwendungen
VerwendenHA 150 is a selective boronic acid-based inhibitor of autotaxin. Studies show that adminstration of HA 150 in mice results in rapid decrease of the lipid mediator lysophosphatidic acid (LPA) in the circulation. These findings suggest that HA 150 may provide useful therapeutic strategy in treating disorders associated with vascular development, inflammation, fibrotic disease, and tumor progression.
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