ethyl 2-[1-(2-chloroacetyl)-3-piperidyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI005261
- Name
- ethyl 2-[1-(2-chloroacetyl)-3-piperidyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylate
- Molecular Formula
- C25H26ClN3O4
- Molecular Weight
- 467.161184 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[1-(2-chloroacetyl)-3-piperidyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylate
- InChI
- InChI=1S/C25H26ClN3O4/c1-2-32-25(31)23-15-22(27-29(23)19-7-6-14-28(17-19)24(30)16-26)18-10-12-21(13-11-18)33-20-8-4-3-5-9-20/h3-5,8-13,15,19H,2,6-7,14,16-17H2,1H3
- InChI Key
- GLGXTLLJCXESGD-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cc(-c2ccc(Oc3ccccc3)cc2)nn1C1CCCN(C(=O)CCl)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
467.161184 g/mol
Computed by RDKit
- logP
-
4.474
Computed by ALOGPS
- logS
-
-5.171
Computed by ALOGPS
- Heavy Atom Count
-
33
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
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bioactivity
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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.