N-[3-[6-[2-(1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]oxyphenyl]-2-chloro-acetamide
Inhibitor information
- CovInDB Inhibitor
- CI008399
- Name
- N-[3-[6-[2-(1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]oxyphenyl]-2-chloro-acetamide
- Molecular Formula
- C21H19ClN4O4
- Molecular Weight
- 426.1094828 g/mol
- Structure
-
- IUPAC Name
- N-[3-[6-[2-(1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]oxyphenyl]-2-chloro-acetamide
- InChI
- InChI=1S/C21H19ClN4O4/c22-11-20(27)26-15-2-1-3-16(9-15)30-21-10-19(24-12-25-21)23-7-6-14-4-5-17-18(8-14)29-13-28-17/h1-5,8-10,12H,6-7,11,13H2,(H,26,27)(H,23,24,25)
- InChI Key
- HSVSGAUWEMIRDI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)Nc1cccc(Oc2cc(NCCc3ccc4c(c3)OCO4)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
426.1094828 g/mol
Computed by RDKit
- logP
-
3.6
Computed by ALOGPS
- logS
-
-4.27
Computed by ALOGPS
- Heavy Atom Count
-
30
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
-
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.