(E)-N-[2-[3-[6-(4-morpholinoanilino)pyrimidin-4-yl]anilino]-2-oxo-ethyl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006040
- Name
- (E)-N-[2-[3-[6-(4-morpholinoanilino)pyrimidin-4-yl]anilino]-2-oxo-ethyl]but-2-enamide
- Molecular Formula
- C26H28N6O3
- Molecular Weight
- 472.2222888 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[2-[3-[6-(4-morpholinoanilino)pyrimidin-4-yl]anilino]-2-oxo-ethyl]but-2-enamide
- InChI
- InChI=1S/C26H28N6O3/c1-2-4-25(33)27-17-26(34)31-21-6-3-5-19(15-21)23-16-24(29-18-28-23)30-20-7-9-22(10-8-20)32-11-13-35-14-12-32/h2-10,15-16,18H,11-14,17H2,1H3,(H,27,33)(H,31,34)(H,28,29,30)/b4-2+
- InChI Key
- RWYAYMGYSQNFIY-DUXPYHPUSA-N
- Canonical SMILES
- C/C=C/C(=O)NCC(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
472.2222888 g/mol
Computed by RDKit
- logP
-
3.328
Computed by ALOGPS
- logS
-
-6.349
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
108.48 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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selectivity
| Target | Activity Type | Relation | Value | Unit | 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.