1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione
Inhibitor information
- CovInDB Inhibitor
- CI002710
- Name
- 1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione
- Molecular Formula
- C22H37NO2
- Molecular Weight
- 347.28 g/mol
- Structure
-
- IUPAC Name
- 1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione
- InChI
- InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(23)25/h9-10,18-19H,2-8,11-17,20H2,1H3/b10-9-
- InChI Key
- ZHLBWRSSJDVQPY-KTKRTIGZSA-N
- Canonical SMILES
- CCCCCCCC/C=C\CCCCCCCCN1C(=O)C=CC1=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
347.28 g/mol
Computed by RDKit
- logP
-
7.43
Computed by ALOGPS
- logS
-
-6.64
Computed by ALOGPS
- Heavy Atom Count
-
25
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
16
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 |
|---|