3-(4-Methylpiperazine-1-carbonyl)phenylboronic acid, pinacol ester
Product Information
Molecular Formula
C18H27BN2O3
Molecular Weight
330.23
Description
3-(4-Methylpiperazine-1-carbonyl)phenylboronic acid, as a boronic acid derivative, specifically targets and inhibits the activity of key enzymes involved in the growth and proliferation of cancer cells. Due to its unique mechanism of action and high specificity for tumor cells, this product is widely used in cancer drug development.
Synonyms
(4-Methylpiperazin-1-yl)(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanone; 3-(4-methylpiperazine-1-carbonyl)phenylboronic acid, pinacol ester; (4-methylpiperazin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone; 3-(4-Methyl-1-piperazinylcarbonyl)benzeneboronic acid pinacol ester; [3-(4-Methylpiperazine-1-carbonyl)phenyl]boronic acid pinacol ester; n-(4-methylpiperazine)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)benzamide
IUPAC Name
(4-methylpiperazin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)N3CCN(CC3)C
InChI
InChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)15-8-6-7-14(13-15)16(22)21-11-9-20(5)10-12-21/h6-8,13H,9-12H2,1-5H3
InChI Key
ZYDMNNQZEUSDGG-UHFFFAOYSA-N
Flash Point
Not applicable
Computed Properties
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
330.2114729 g/mol
Monoisotopic Mass
330.2114729 g/mol
Topological Polar Surface Area
42Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
459
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
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| EP-3344613-A1 | Heteroaryl compounds and their use as therapeutic drugs | 2015-08-31 |
| EP-3344613-B1 | Heteroaryl compounds and their use as therapeutic drugs | 2015-08-31 |
| JP-2018528189-A | Heteroaryl compounds and their use as therapeutic agents | 2015-08-31 |
| RU-2723480-C2 | Heteroaryl compounds and use thereof as therapeutic drugs | 2015-08-31 |
| US-10125118-B2 | Heteroaryl compounds and their use as therapeutic drugs | 2015-08-31 |
| US-2017066742-A1 | Heteroaryl compounds and their use as therapeutic drugs | 2015-08-31 |
| US-2017355690-A9 | Heteroaryl compounds and their use as therapeutic drugs | 2015-08-31 |
| US-2019119252-A1 | Heteroaryl compounds and their use as therapeutic drugs | 2015-08-31 |
| WO-2017039331-A1 | Heteroaryl compounds and their use as therapeutic drugs | 2015-08-31 |
| AU-2016317806-B2 | Heteroaryl compounds and their use as therapeutic drugs | 2015-08-31 |
