1-[(4-phenylphenyl)methyl]pyrrole-2,5-dione
Inhibitor information
- CovInDB Inhibitor
- CI002742
- Name
- 1-[(4-phenylphenyl)methyl]pyrrole-2,5-dione
- Molecular Formula
- C17H13NO2
- Molecular Weight
- 263.09 g/mol
- Structure
-
- IUPAC Name
- 1-[(4-phenylphenyl)methyl]pyrrole-2,5-dione
- InChI
- InChI=1S/C17H13NO2/c19-16-10-11-17(20)18(16)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-11H,12H2
- InChI Key
- LMMOMHSYMJTOJF-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=O)N1Cc1ccc(-c2ccccc2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
263.09 g/mol
Computed by RDKit
- logP
-
2.88
Computed by ALOGPS
- logS
-
-4.28
Computed by ALOGPS
- Heavy Atom Count
-
20
Computed by RDKit
- Ring Count
-
3
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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