N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]but-2-ynamide
Inhibitor information
- CovInDB Inhibitor
- CI002147
- Name
- N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]but-2-ynamide
- Molecular Formula
- C20H13BrN4O
- Molecular Weight
- 404.03 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]but-2-ynamide
- InChI
- InChI=1S/C20H13BrN4O/c1-2-4-19(26)24-16-7-8-18-17(10-16)20(13(11-22)12-23-18)25-15-6-3-5-14(21)9-15/h3,5-10,12H,1H3,(H,23,25)(H,24,26)
- InChI Key
- PBDJWRUCRSLDEM-UHFFFAOYSA-N
- Canonical SMILES
- CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
404.03 g/mol
Computed by RDKit
- logP
-
4.04
Computed by ALOGPS
- logS
-
-4.69
Computed by ALOGPS
- Heavy Atom Count
-
26
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
77.81 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.