4-[[6-(but-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
Inhibitor information
- CovInDB Inhibitor
- CI006238
- Name
- 4-[[6-(but-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- Molecular Formula
- C25H18N4O3
- Molecular Weight
- 422.1378904 g/mol
- Structure
-
- IUPAC Name
- 4-[[6-(but-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- InChI
- InChI=1S/C25H18N4O3/c1-2-5-24(30)28-18-9-12-21-20(16-18)22(13-15-26-21)32-19-10-7-17(8-11-19)25(31)29-23-6-3-4-14-27-23/h3-4,6-16H,1H3,(H,28,30)(H,27,29,31)
- InChI Key
- VPYXGTMLAFDSFY-UHFFFAOYSA-N
- Canonical SMILES
- CC#CC(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
422.1378904 g/mol
Computed by RDKit
- logP
-
4.236
Computed by ALOGPS
- logS
-
-7.31
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
93.21 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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reactivity
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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.