1-[4-[5-chloro-2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]anilino]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI008142
- Name
- 1-[4-[5-chloro-2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]anilino]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C25H32ClN5O3
- Molecular Weight
- 485.2193676 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[5-chloro-2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]anilino]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C25H32ClN5O3/c1-2-23(33)31-13-9-21(10-14-31)34-24-22(26)15-27-25(29-24)28-20-5-3-18(4-6-20)16-30-11-7-19(17-32)8-12-30/h2-6,15,19,21,32H,1,7-14,16-17H2,(H,27,28,29)
- InChI Key
- MVBUUKRNSQJBDL-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Oc2nc(Nc3ccc(CN4CCC(CO)CC4)cc3)ncc2Cl)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
485.2193676 g/mol
Computed by RDKit
- logP
-
3.93
Computed by ALOGPS
- logS
-
-3.9
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
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
90.82 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
bioactivity
| Object | Object Type | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
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.