N-[3-[6-(benzylamino)pyrimidin-4-yl]oxyphenyl]-2-chloro-acetamide
Inhibitor information
- CovInDB Inhibitor
- CI008401
- Name
- N-[3-[6-(benzylamino)pyrimidin-4-yl]oxyphenyl]-2-chloro-acetamide
- Molecular Formula
- C19H17ClN4O2
- Molecular Weight
- 368.1040035 g/mol
- Structure
-
- IUPAC Name
- N-[3-[6-(benzylamino)pyrimidin-4-yl]oxyphenyl]-2-chloro-acetamide
- InChI
- InChI=1S/C19H17ClN4O2/c20-11-18(25)24-15-7-4-8-16(9-15)26-19-10-17(22-13-23-19)21-12-14-5-2-1-3-6-14/h1-10,13H,11-12H2,(H,24,25)(H,21,22,23)
- InChI Key
- SWAPCFYOLJWGBA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)Nc1cccc(Oc2cc(NCc3ccccc3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
368.1040035 g/mol
Computed by RDKit
- logP
-
3.58
Computed by ALOGPS
- logS
-
-4.78
Computed by ALOGPS
- Heavy Atom Count
-
26
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
76.14 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
bioactivity
| Object | Object Type | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.