4-(4-hexylanilino)-2-methylene-4-oxo-butanoicacid
Inhibitor information
- CovInDB Inhibitor
- CI002643
- Name
- 4-(4-hexylanilino)-2-methylene-4-oxo-butanoicacid
- Molecular Formula
- C17H23NO3
- Molecular Weight
- 289.17 g/mol
- Structure
-
- IUPAC Name
- 4-(4-hexylanilino)-2-methylene-4-oxo-butanoicacid
- InChI
- InChI=1S/C17H23NO3/c1-3-4-5-6-7-14-8-10-15(11-9-14)18-16(19)12-13(2)17(20)21/h8-11H,2-7,12H2,1H3,(H,18,19)(H,20,21)
- InChI Key
- KDVFCGVJCOQNTK-UHFFFAOYSA-N
- Canonical SMILES
- C=C(CC(=O)Nc1ccc(CCCCCC)cc1)C(=O)O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
289.17 g/mol
Computed by RDKit
- logP
-
3.97
Computed by ALOGPS
- logS
-
-4.62
Computed by ALOGPS
- Heavy Atom Count
-
21
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
66.4 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 |
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