2-[[5-chloro-2-[[2-[2-(prop-2-enoylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]amino]-N-methyl-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007304
- Name
- 2-[[5-chloro-2-[[2-[2-(prop-2-enoylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- Molecular Formula
- C26H26ClN7O3
- Molecular Weight
- 519.1785654 g/mol
- Structure
-
- IUPAC Name
- 2-[[5-chloro-2-[[2-[2-(prop-2-enoylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- InChI
- InChI=1S/C26H26ClN7O3/c1-3-22(35)29-14-23(36)34-11-10-16-12-18(9-8-17(16)15-34)31-26-30-13-20(27)24(33-26)32-21-7-5-4-6-19(21)25(37)28-2/h3-9,12-13H,1,10-11,14-15H2,2H3,(H,28,37)(H,29,35)(H2,30,31,32,33)
- InChI Key
- QTTZNEIRWLSUOE-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCC(=O)N1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)ccc2C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
519.1785654 g/mol
Computed by RDKit
- logP
-
2.92
Computed by ALOGPS
- logS
-
-4.64
Computed by ALOGPS
- Heavy Atom Count
-
37
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
-
8
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.