2-chloro-N-[3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]oxyphenyl]acetamide
Inhibitor information
- CovInDB Inhibitor
- CI008398
- Name
- 2-chloro-N-[3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]oxyphenyl]acetamide
- Molecular Formula
- C22H23ClN4O4
- Molecular Weight
- 442.1407829 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]oxyphenyl]acetamide
- InChI
- InChI=1S/C22H23ClN4O4/c1-29-18-7-6-15(10-19(18)30-2)8-9-24-20-12-22(26-14-25-20)31-17-5-3-4-16(11-17)27-21(28)13-23/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,27,28)(H,24,25,26)
- InChI Key
- CNFRUXZFUQRBGL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(CCNc2cc(Oc3cccc(NC(=O)CCl)c3)ncn2)cc1OC
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
442.1407829 g/mol
Computed by RDKit
- logP
-
4.04
Computed by ALOGPS
- logS
-
-4.59
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
94.6 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.