2-[[5-chloro-2-[[2-[4-(prop-2-enoylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]amino]-N-methyl-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007306
- Name
- 2-[[5-chloro-2-[[2-[4-(prop-2-enoylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- Molecular Formula
- C28H30ClN7O3
- Molecular Weight
- 547.2098655 g/mol
- Structure
-
- IUPAC Name
- 2-[[5-chloro-2-[[2-[4-(prop-2-enoylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- InChI
- InChI=1S/C28H30ClN7O3/c1-3-24(37)31-13-6-9-25(38)36-14-12-18-15-20(11-10-19(18)17-36)33-28-32-16-22(29)26(35-28)34-23-8-5-4-7-21(23)27(39)30-2/h3-5,7-8,10-11,15-16H,1,6,9,12-14,17H2,2H3,(H,30,39)(H,31,37)(H2,32,33,34,35)
- InChI Key
- SHHXYUXZTVEQGY-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCCCC(=O)N1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)ccc2C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
547.2098655 g/mol
Computed by RDKit
- logP
-
3.6
Computed by ALOGPS
- logS
-
-4.74
Computed by ALOGPS
- Heavy Atom Count
-
39
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.