2-(4-phenoxyphenoxy)-6-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyridine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004406
- Name
- 2-(4-phenoxyphenoxy)-6-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyridine-3-carboxamide
- Molecular Formula
- C25H24N4O4
- Molecular Weight
- 444.18 g/mol
- Structure
-
- IUPAC Name
- 2-(4-phenoxyphenoxy)-6-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyridine-3-carboxamide
- InChI
- InChI=1S/C25H24N4O4/c1-2-23(30)29-15-14-17(16-29)27-22-13-12-21(24(26)31)25(28-22)33-20-10-8-19(9-11-20)32-18-6-4-3-5-7-18/h2-13,17H,1,14-16H2,(H2,26,31)(H,27,28)/t17-/m0/s1
- InChI Key
- MFATYZSMVUHWMA-KRWDZBQOSA-N
- Canonical SMILES
- C=CC(=O)N1CC[C@H](Nc2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
444.18 g/mol
Computed by RDKit
- logP
-
3.69
Computed by ALOGPS
- logS
-
-4.39
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
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
106.78 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 |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.