(E)-N-[3-[6-(4-morpholinoanilino)pyrimidin-4-yl]phenyl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006030
- Name
- (E)-N-[3-[6-(4-morpholinoanilino)pyrimidin-4-yl]phenyl]but-2-enamide
- Molecular Formula
- C24H25N5O2
- Molecular Weight
- 415.200825 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[3-[6-(4-morpholinoanilino)pyrimidin-4-yl]phenyl]but-2-enamide
- InChI
- InChI=1S/C24H25N5O2/c1-2-4-24(30)28-20-6-3-5-18(15-20)22-16-23(26-17-25-22)27-19-7-9-21(10-8-19)29-11-13-31-14-12-29/h2-10,15-17H,11-14H2,1H3,(H,28,30)(H,25,26,27)/b4-2+
- InChI Key
- ZRGAZGLGTUNMDL-DUXPYHPUSA-N
- Canonical SMILES
- C/C=C/C(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
415.200825 g/mol
Computed by RDKit
- logP
-
4.155
Computed by ALOGPS
- logS
-
-6.767
Computed by ALOGPS
- Heavy Atom Count
-
31
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
-
6
Computed by RDKit
- Topological Polar Surface Area
-
79.38 Å2
Computed by RDKit
3D Structure
targets
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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.