2-[[5-chloro-2-[[2-[3-(prop-2-enoylamino)propanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]amino]-N-methyl-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007305
- Name
- 2-[[5-chloro-2-[[2-[3-(prop-2-enoylamino)propanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- Molecular Formula
- C27H28ClN7O3
- Molecular Weight
- 533.1942154 g/mol
- Structure
-
- IUPAC Name
- 2-[[5-chloro-2-[[2-[3-(prop-2-enoylamino)propanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]amino]-N-methyl-benzamide
- InChI
- InChI=1S/C27H28ClN7O3/c1-3-23(36)30-12-10-24(37)35-13-11-17-14-19(9-8-18(17)16-35)32-27-31-15-21(28)25(34-27)33-22-7-5-4-6-20(22)26(38)29-2/h3-9,14-15H,1,10-13,16H2,2H3,(H,29,38)(H,30,36)(H2,31,32,33,34)
- InChI Key
- ZHJYQXPEPWJEJK-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCCC(=O)N1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)ccc2C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
533.1942154 g/mol
Computed by RDKit
- logP
-
3.29
Computed by ALOGPS
- logS
-
-4.7
Computed by ALOGPS
- Heavy Atom Count
-
38
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
-
9
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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.