1-(4-phenylbutyl)pyrrole-2,5-dione
Inhibitor information
- CovInDB Inhibitor
- CI002665
- Name
- 1-(4-phenylbutyl)pyrrole-2,5-dione
- Molecular Formula
- C14H15NO2
- Molecular Weight
- 229.11 g/mol
- Structure
-
- IUPAC Name
- 1-(4-phenylbutyl)pyrrole-2,5-dione
- InChI
- InChI=1S/C14H15NO2/c16-13-9-10-14(17)15(13)11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,9-10H,4-5,8,11H2
- InChI Key
- YLWOUYKFQKAWMC-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=O)N1CCCCc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
229.11 g/mol
Computed by RDKit
- logP
-
2.15
Computed by ALOGPS
- logS
-
-3.14
Computed by ALOGPS
- Heavy Atom Count
-
17
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
37.38 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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