2-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
Inhibitor information
- CovInDB Inhibitor
- CI005279
- Name
- 2-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
- Molecular Formula
- C27H23N3O4
- Molecular Weight
- 453.1688562 g/mol
- Structure
-
- IUPAC Name
- 2-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-5-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
- InChI
- InChI=1S/C27H23N3O4/c1-2-7-26(31)28-21-9-6-8-19(16-21)18-30-25(27(32)33)17-24(29-30)20-12-14-23(15-13-20)34-22-10-4-3-5-11-22/h2-17H,18H2,1H3,(H,28,31)(H,32,33)/b7-2+
- InChI Key
- AOTWJBIODJNGHF-FARCUNLSSA-N
- Canonical SMILES
- C/C=C/C(=O)Nc1cccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)O)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
453.1688562 g/mol
Computed by RDKit
- logP
-
5.129
Computed by ALOGPS
- logS
-
-4.664
Computed by ALOGPS
- Heavy Atom Count
-
34
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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.