2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007313
- Name
- 2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- Molecular Formula
- C26H26ClN7O3
- Molecular Weight
- 519.1785654 g/mol
- Structure
-
- IUPAC Name
- 2-[[5-chloro-2-[4-[1-[2-(prop-2-enoylamino)acetyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- InChI
- InChI=1S/C26H26ClN7O3/c1-3-22(35)29-13-23(36)34-14-17(15-34)16-8-10-18(11-9-16)31-26-30-12-20(27)24(33-26)32-21-7-5-4-6-19(21)25(37)28-2/h3-12,17H,1,13-15H2,2H3,(H,28,37)(H,29,35)(H2,30,31,32,33)
- InChI Key
- KZJKPRMNBOMSSY-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCC(=O)N1CC(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
519.1785654 g/mol
Computed by RDKit
- logP
-
3.19
Computed by ALOGPS
- logS
-
-4.67
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
128.35 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.