[1-[[2-[(2-chloro-4-methoxy-benzoyl)amino]-4-methyl-pentanoyl]amino]-2-phenyl-ethyl]boronic acid
Inhibitor information
- CovInDB Inhibitor
- CI005584
- Name
- [1-[[2-[(2-chloro-4-methoxy-benzoyl)amino]-4-methyl-pentanoyl]amino]-2-phenyl-ethyl]boronic acid
- Molecular Formula
- C22H28BClN2O5
- Molecular Weight
- 446.1779801 g/mol
- Structure
-
- IUPAC Name
- [1-[[2-[(2-chloro-4-methoxy-benzoyl)amino]-4-methyl-pentanoyl]amino]-2-phenyl-ethyl]boronic acid
- InChI
- InChI=1S/C22H28BClN2O5/c1-14(2)11-19(25-21(27)17-10-9-16(31-3)13-18(17)24)22(28)26-20(23(29)30)12-15-7-5-4-6-8-15/h4-10,13-14,19-20,29-30H,11-12H2,1-3H3,(H,25,27)(H,26,28)
- InChI Key
- VWKFAHBQNXGZKB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(C(=O)NC(CC(C)C)C(=O)NC(Cc2ccccc2)B(O)O)c(Cl)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
446.1779801 g/mol
Computed by RDKit
- logP
-
2.752
Computed by ALOGPS
- logS
-
-3.705
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
107.89 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.