2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007327
- Name
- 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- Molecular Formula
- C30H35ClN8O3
- Molecular Weight
- 590.2520647 g/mol
- Structure
-
- IUPAC Name
- 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- InChI
- InChI=1S/C30H35ClN8O3/c1-3-26(40)33-15-7-6-10-27(41)39-18-16-38(17-19-39)22-13-11-21(12-14-22)35-30-34-20-24(31)28(37-30)36-25-9-5-4-8-23(25)29(42)32-2/h3-5,8-9,11-14,20H,1,6-7,10,15-19H2,2H3,(H,32,42)(H,33,40)(H2,34,35,36,37)
- InChI Key
- JQNUSLIVQYXQRA-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCCCCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
590.2520647 g/mol
Computed by RDKit
- logP
-
4.29
Computed by ALOGPS
- logS
-
-4.59
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
-
12
Computed by RDKit
- Topological Polar Surface Area
-
131.59 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.