N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]-4-(2-methoxyethoxy)but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002343
- Name
- N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]-4-(2-methoxyethoxy)but-2-ynamide
- Molecular Formula
- C23H19BrN4O3
- Molecular Weight
- 478.06 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]-4-(2-methoxyethoxy)but-2-ynamide
- InChI
- InChI=1S/C23H19BrN4O3/c1-30-10-11-31-9-3-6-22(29)27-19-7-8-21-20(13-19)23(16(14-25)15-26-21)28-18-5-2-4-17(24)12-18/h2,4-5,7-8,12-13,15H,9-11H2,1H3,(H,26,28)(H,27,29)
- InChI Key
- QFRXIKQLGYNTBV-UHFFFAOYSA-N
- Canonical SMILES
- COCCOCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
478.06 g/mol
Computed by RDKit
- logP
-
4.18
Computed by ALOGPS
- logS
-
-4.94
Computed by ALOGPS
- Heavy Atom Count
-
31
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
-
96.27 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.