1-[4-[6-(Ethylamino)-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI001870
- Name
- 1-[4-[6-(Ethylamino)-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
- Molecular Formula
- C26H27N5O3
- Molecular Weight
- 457.5 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[6-(ethylamino)-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C26H27N5O3/c1-3-22(32)30-14-16-31(17-15-30)26-23(25(27-4-2)28-18-29-26)24(33)19-10-12-21(13-11-19)34-20-8-6-5-7-9-20/h3,5-13,18H,1,4,14-17H2,2H3,(H,27,28,29)
- InChI Key
- HFXRNXKXJBDAEP-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCN(c2ncnc(NCC)c2C(=O)c2ccc(Oc3ccccc3)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
457.5 g/mol
Computed by RDKit
- logP
-
3.57
Computed by ALOGPS
- logS
-
-3.94
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
87.66 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.