2-chloro-N-[3-[6-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]acetamide
Inhibitor information
- CovInDB Inhibitor
- CI008411
- Name
- 2-chloro-N-[3-[6-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]acetamide
- Molecular Formula
- C21H21ClN4O4
- Molecular Weight
- 428.1251328 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-[6-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]acetamide
- InChI
- InChI=1S/C21H21ClN4O4/c1-28-17-7-6-14(8-18(17)29-2)12-23-19-10-21(25-13-24-19)30-16-5-3-4-15(9-16)26-20(27)11-22/h3-10,13H,11-12H2,1-2H3,(H,26,27)(H,23,24,25)
- InChI Key
- RGRPCPYBHZBYMN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(CNc2cc(Oc3cccc(NC(=O)CCl)c3)ncn2)cc1OC
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
428.1251328 g/mol
Computed by RDKit
- logP
-
3.74
Computed by ALOGPS
- logS
-
-4.45
Computed by ALOGPS
- Heavy Atom Count
-
30
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
-
9
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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.