2-chloro-N-[3-[6-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]oxyphenyl]acetamide
Inhibitor information
- CovInDB Inhibitor
- CI008395
- Name
- 2-chloro-N-[3-[6-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]oxyphenyl]acetamide
- Molecular Formula
- C20H18Cl2N4O2
- Molecular Weight
- 416.0806812 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-[6-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]oxyphenyl]acetamide
- InChI
- InChI=1S/C20H18Cl2N4O2/c21-12-19(27)26-16-2-1-3-17(10-16)28-20-11-18(24-13-25-20)23-9-8-14-4-6-15(22)7-5-14/h1-7,10-11,13H,8-9,12H2,(H,26,27)(H,23,24,25)
- InChI Key
- XIWLPXQJQRJVCT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)Nc1cccc(Oc2cc(NCCc3ccc(Cl)cc3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
416.0806812 g/mol
Computed by RDKit
- logP
-
4.51
Computed by ALOGPS
- logS
-
-5.13
Computed by ALOGPS
- Heavy Atom Count
-
28
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
-
8
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 |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.