2-[[4-[(2-chloroacetyl)amino]phenyl]methyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
Inhibitor information
- CovInDB Inhibitor
- CI005282
- Name
- 2-[[4-[(2-chloroacetyl)amino]phenyl]methyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
- Molecular Formula
- C25H20ClN3O4
- Molecular Weight
- 461.1142338 g/mol
- Structure
-
- IUPAC Name
- 2-[[4-[(2-chloroacetyl)amino]phenyl]methyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
- InChI
- InChI=1S/C25H20ClN3O4/c26-15-24(30)27-19-10-6-17(7-11-19)16-29-23(25(31)32)14-22(28-29)18-8-12-21(13-9-18)33-20-4-2-1-3-5-20/h1-14H,15-16H2,(H,27,30)(H,31,32)
- InChI Key
- KYGDDCXDIVVVAW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)Nc1ccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)O)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
461.1142338 g/mol
Computed by RDKit
- logP
-
4.733
Computed by ALOGPS
- logS
-
-4.423
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
93.45 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.