ethyl 2-[[4-[[(E)-but-2-enoyl]amino]phenyl]methyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI005274
- Name
- ethyl 2-[[4-[[(E)-but-2-enoyl]amino]phenyl]methyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylate
- Molecular Formula
- C29H27N3O4
- Molecular Weight
- 481.2001563 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[[4-[[(E)-but-2-enoyl]amino]phenyl]methyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylate
- InChI
- InChI=1S/C29H27N3O4/c1-3-8-28(33)30-23-15-11-21(12-16-23)20-32-27(29(34)35-4-2)19-26(31-32)22-13-17-25(18-14-22)36-24-9-6-5-7-10-24/h3,5-19H,4,20H2,1-2H3,(H,30,33)/b8-3+
- InChI Key
- AVRLXXIPIJVBHO-FPYGCLRLSA-N
- Canonical SMILES
- C/C=C/C(=O)Nc1ccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)OCC)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
481.2001563 g/mol
Computed by RDKit
- logP
-
5.625
Computed by ALOGPS
- logS
-
-6.963
Computed by ALOGPS
- Heavy Atom Count
-
36
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
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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.