1-(2-phenylethyl)pyrrole-2,5-dione
Inhibitor information
- CovInDB Inhibitor
- CI002590
- Name
- 1-(2-phenylethyl)pyrrole-2,5-dione
- Molecular Formula
- C12H11NO2
- Molecular Weight
- 201.08 g/mol
- Structure
-
- IUPAC Name
- 1-(2-phenylethyl)pyrrole-2,5-dione
- InChI
- InChI=1S/C12H11NO2/c14-11-6-7-12(15)13(11)9-8-10-4-2-1-3-5-10/h1-7H,8-9H2
- InChI Key
- YDGBGLKCFQULNS-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=O)N1CCc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
201.08 g/mol
Computed by RDKit
- logP
-
1.31
Computed by ALOGPS
- logS
-
-2.44
Computed by ALOGPS
- Heavy Atom Count
-
15
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
-
3
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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