[1-[[2-[(2-hydroxy-5-methoxy-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid
Inhibitor information
- CovInDB Inhibitor
- CI005585
- Name
- [1-[[2-[(2-hydroxy-5-methoxy-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid
- Molecular Formula
- C19H31BN2O6
- Molecular Weight
- 394.2275171 g/mol
- Structure
-
- IUPAC Name
- [1-[[2-[(2-hydroxy-5-methoxy-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid
- InChI
- InChI=1S/C19H31BN2O6/c1-11(2)8-15(19(25)22-17(20(26)27)9-12(3)4)21-18(24)14-10-13(28-5)6-7-16(14)23/h6-7,10-12,15,17,23,26-27H,8-9H2,1-5H3,(H,21,24)(H,22,25)
- InChI Key
- RWIGGKZXOHMKKL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(O)c(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)B(O)O)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
394.2275171 g/mol
Computed by RDKit
- logP
-
2.704
Computed by ALOGPS
- logS
-
-3.252
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
5
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
128.12 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.