2-[[5-chloro-2-[4-[1-[3-(prop-2-enoylamino)propanoyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007314
- Name
- 2-[[5-chloro-2-[4-[1-[3-(prop-2-enoylamino)propanoyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- Molecular Formula
- C27H28ClN7O3
- Molecular Weight
- 533.1942154 g/mol
- Structure
-
- IUPAC Name
- 2-[[5-chloro-2-[4-[1-[3-(prop-2-enoylamino)propanoyl]azetidin-3-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- InChI
- InChI=1S/C27H28ClN7O3/c1-3-23(36)30-13-12-24(37)35-15-18(16-35)17-8-10-19(11-9-17)32-27-31-14-21(28)25(34-27)33-22-7-5-4-6-20(22)26(38)29-2/h3-11,14,18H,1,12-13,15-16H2,2H3,(H,29,38)(H,30,36)(H2,31,32,33,34)
- InChI Key
- XTBKFRCFMXQCDB-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCCC(=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
-
533.1942154 g/mol
Computed by RDKit
- logP
-
3.56
Computed by ALOGPS
- logS
-
-4.76
Computed by ALOGPS
- Heavy Atom Count
-
38
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
-
10
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.