2-(4-phenoxyphenoxy)-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004434
- Name
- 2-(4-phenoxyphenoxy)-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide
- Molecular Formula
- C25H24N4O4
- Molecular Weight
- 444.18 g/mol
- Structure
-
- IUPAC Name
- 2-(4-phenoxyphenoxy)-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide
- InChI
- InChI=1S/C25H24N4O4/c1-2-23(30)29-16-14-28(15-17-29)22-13-12-21(24(26)31)25(27-22)33-20-10-8-19(9-11-20)32-18-6-4-3-5-7-18/h2-13H,1,14-17H2,(H2,26,31)
- InChI Key
- NKIPUROXQQAGAY-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
444.18 g/mol
Computed by RDKit
- logP
-
3.52
Computed by ALOGPS
- logS
-
-3.72
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
-
1
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
97.99 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.