2-[[5-chloro-2-[4-[4-[2-(prop-2-enoylamino)acetyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007309
- Name
- 2-[[5-chloro-2-[4-[4-[2-(prop-2-enoylamino)acetyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- Molecular Formula
- C28H29ClN8O4
- Molecular Weight
- 576.2000291 g/mol
- Structure
-
- IUPAC Name
- 2-[[5-chloro-2-[4-[4-[2-(prop-2-enoylamino)acetyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- InChI
- InChI=1S/C28H29ClN8O4/c1-3-23(38)31-17-24(39)36-12-14-37(15-13-36)27(41)18-8-10-19(11-9-18)33-28-32-16-21(29)25(35-28)34-22-7-5-4-6-20(22)26(40)30-2/h3-11,16H,1,12-15,17H2,2H3,(H,30,40)(H,31,38)(H2,32,33,34,35)
- InChI Key
- LYWRPGCUKNVQCF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCC(=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
-
576.2000291 g/mol
Computed by RDKit
- logP
-
2.84
Computed by ALOGPS
- logS
-
-4.37
Computed by ALOGPS
- Heavy Atom Count
-
41
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
-
9
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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.