1-[4-[6-Amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI001864
- Name
- 1-[4-[6-Amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
- Molecular Formula
- C24H23N5O3
- Molecular Weight
- 429.5 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C24H23N5O3/c1-2-20(30)28-12-14-29(15-13-28)24-21(23(25)26-16-27-24)22(31)17-8-10-19(11-9-17)32-18-6-4-3-5-7-18/h2-11,16H,1,12-15H2,(H2,25,26,27)
- InChI Key
- WWSYZDOYYGJBPV-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCN(c2ncnc(N)c2C(=O)c2ccc(Oc3ccccc3)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
429.5 g/mol
Computed by RDKit
- logP
-
3.09
Computed by ALOGPS
- logS
-
-3.59
Computed by ALOGPS
- Heavy Atom Count
-
32
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
-
6
Computed by RDKit
- Topological Polar Surface Area
-
101.65 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.