2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007311
- Name
- 2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- Molecular Formula
- C30H33ClN8O4
- Molecular Weight
- 604.2313292 g/mol
- Structure
-
- IUPAC Name
- 2-[[5-chloro-2-[4-[4-[4-(prop-2-enoylamino)butanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- InChI
- InChI=1S/C30H33ClN8O4/c1-3-25(40)33-14-6-9-26(41)38-15-17-39(18-16-38)29(43)20-10-12-21(13-11-20)35-30-34-19-23(31)27(37-30)36-24-8-5-4-7-22(24)28(42)32-2/h3-5,7-8,10-13,19H,1,6,9,14-18H2,2H3,(H,32,42)(H,33,40)(H2,34,35,36,37)
- InChI Key
- OAWUNEJXNVWAQM-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCCCC(=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
-
604.2313292 g/mol
Computed by RDKit
- logP
-
3.17
Computed by ALOGPS
- logS
-
-4.44
Computed by ALOGPS
- Heavy Atom Count
-
43
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
-
11
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.