1-[[4-[(2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione
Inhibitor information
- CovInDB Inhibitor
- CI002722
- Name
- 1-[[4-[(2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione
- Molecular Formula
- C16H12N2O4
- Molecular Weight
- 296.08 g/mol
- Structure
-
- IUPAC Name
- 1-[[4-[(2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione
- InChI
- InChI=1S/C16H12N2O4/c19-13-5-6-14(20)17(13)9-11-1-2-12(4-3-11)10-18-15(21)7-8-16(18)22/h1-8H,9-10H2
- InChI Key
- XFRPTDABLAIJMY-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=O)N1Cc1ccc(CN2C(=O)C=CC2=O)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
296.08 g/mol
Computed by RDKit
- logP
-
0.88
Computed by ALOGPS
- logS
-
-3.43
Computed by ALOGPS
- Heavy Atom Count
-
22
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
74.76 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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