Benzyl 4-[4-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]sulfonylpiperazine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI001195
- Name
- Benzyl 4-[4-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]sulfonylpiperazine-1-carboxylate
- Molecular Formula
- C24H28N2O6S
- Molecular Weight
- 472.6 g/mol
- Structure
-
- IUPAC Name
- benzyl4-[4-[(E)-4-ethoxy-4-oxo-but-2-enyl]phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C24H28N2O6S/c1-2-31-23(27)10-6-9-20-11-13-22(14-12-20)33(29,30)26-17-15-25(16-18-26)24(28)32-19-21-7-4-3-5-8-21/h3-8,10-14H,2,9,15-19H2,1H3/b10-6+
- InChI Key
- DPGKIWNAVBHQFG-UXBLZVDNSA-N
- Canonical SMILES
- CCOC(=O)/C=C/Cc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
472.6 g/mol
Computed by RDKit
- logP
-
2.85
Computed by ALOGPS
- logS
-
-4.87
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
93.22 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.