ethyl 2-[1-[(E)-but-2-enoyl]-3-piperidyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI005260
- Name
- ethyl 2-[1-[(E)-but-2-enoyl]-3-piperidyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylate
- Molecular Formula
- C27H29N3O4
- Molecular Weight
- 459.2158064 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[1-[(E)-but-2-enoyl]-3-piperidyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylate
- InChI
- InChI=1S/C27H29N3O4/c1-3-9-26(31)29-17-8-10-21(19-29)30-25(27(32)33-4-2)18-24(28-30)20-13-15-23(16-14-20)34-22-11-6-5-7-12-22/h3,5-7,9,11-16,18,21H,4,8,10,17,19H2,1-2H3/b9-3+
- InChI Key
- NPFFOXBABMAGKN-YCRREMRBSA-N
- Canonical SMILES
- C/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)OCC)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
459.2158064 g/mol
Computed by RDKit
- logP
-
4.913
Computed by ALOGPS
- logS
-
-5.816
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
73.66 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
bioactivity
| Object | Object Type | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.