ethyl 2-[[4-[(2-chloroacetyl)amino]phenyl]methyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI005276
- Name
- ethyl 2-[[4-[(2-chloroacetyl)amino]phenyl]methyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylate
- Molecular Formula
- C27H24ClN3O4
- Molecular Weight
- 489.1455339 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[[4-[(2-chloroacetyl)amino]phenyl]methyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylate
- InChI
- InChI=1S/C27H24ClN3O4/c1-2-34-27(33)25-16-24(20-10-14-23(15-11-20)35-22-6-4-3-5-7-22)30-31(25)18-19-8-12-21(13-9-19)29-26(32)17-28/h3-16H,2,17-18H2,1H3,(H,29,32)
- InChI Key
- AGPUVVDNNDVFPC-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cc(-c2ccc(Oc3ccccc3)cc2)nn1Cc1ccc(NC(=O)CCl)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
489.1455339 g/mol
Computed by RDKit
- logP
-
5.309
Computed by ALOGPS
- logS
-
-6.245
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
82.45 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.