2-[[5-chloro-2-[4-[4-[3-(prop-2-enoylamino)propanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007310
- Name
- 2-[[5-chloro-2-[4-[4-[3-(prop-2-enoylamino)propanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- Molecular Formula
- C29H31ClN8O4
- Molecular Weight
- 590.2156792 g/mol
- Structure
-
- IUPAC Name
- 2-[[5-chloro-2-[4-[4-[3-(prop-2-enoylamino)propanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- InChI
- InChI=1S/C29H31ClN8O4/c1-3-24(39)32-13-12-25(40)37-14-16-38(17-15-37)28(42)19-8-10-20(11-9-19)34-29-33-18-22(30)26(36-29)35-23-7-5-4-6-21(23)27(41)31-2/h3-11,18H,1,12-17H2,2H3,(H,31,41)(H,32,39)(H2,33,34,35,36)
- InChI Key
- QEPUSRHHNVJGCT-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCCC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
590.2156792 g/mol
Computed by RDKit
- logP
-
2.91
Computed by ALOGPS
- logS
-
-4.41
Computed by ALOGPS
- Heavy Atom Count
-
42
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
148.66 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.