2-(4-phenoxyanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004454
- Name
- 2-(4-phenoxyanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
- Molecular Formula
- C25H25N5O3
- Molecular Weight
- 443.2 g/mol
- Structure
-
- IUPAC Name
- 2-(4-phenoxyanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
- InChI
- InChI=1S/C25H25N5O3/c1-2-23(31)27-18-14-15-30(16-18)22-13-12-21(24(26)32)25(29-22)28-17-8-10-20(11-9-17)33-19-6-4-3-5-7-19/h2-13,18H,1,14-16H2,(H2,26,32)(H,27,31)(H,28,29)/t18-/m0/s1
- InChI Key
- JBXARHHICSUOJG-SFHVURJKSA-N
- Canonical SMILES
- C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(Oc4ccccc4)cc3)n2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
443.2 g/mol
Computed by RDKit
- logP
-
3.77
Computed by ALOGPS
- logS
-
-4.21
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
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
109.58 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.