N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(2-methoxyethoxy)but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002236
- Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(2-methoxyethoxy)but-2-ynamide
- Molecular Formula
- C21H19BrN4O3
- Molecular Weight
- 454.06 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(2-methoxyethoxy)but-2-ynamide
- InChI
- InChI=1S/C21H19BrN4O3/c1-28-10-11-29-9-3-6-20(27)25-17-7-8-19-18(13-17)21(24-14-23-19)26-16-5-2-4-15(22)12-16/h2,4-5,7-8,12-14H,9-11H2,1H3,(H,25,27)(H,23,24,26)
- InChI Key
- WGYDIWMVEHEUEZ-UHFFFAOYSA-N
- Canonical SMILES
- COCCOCC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
454.06 g/mol
Computed by RDKit
- logP
-
3.84
Computed by ALOGPS
- logS
-
-4.9
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
85.37 Å2
Computed by RDKit
3D Structure
Show Warhead
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.