4-[[6-(4-hydroxybut-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
Inhibitor information
- CovInDB Inhibitor
- CI006240
- Name
- 4-[[6-(4-hydroxybut-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- Molecular Formula
- C25H18N4O4
- Molecular Weight
- 438.1328051 g/mol
- Structure
-
- IUPAC Name
- 4-[[6-(4-hydroxybut-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- InChI
- InChI=1S/C25H18N4O4/c30-15-3-5-24(31)28-18-8-11-21-20(16-18)22(12-14-26-21)33-19-9-6-17(7-10-19)25(32)29-23-4-1-2-13-27-23/h1-2,4,6-14,16,30H,15H2,(H,28,31)(H,27,29,32)
- InChI Key
- CLULIRQIGKTNOX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C#CCO)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
438.1328051 g/mol
Computed by RDKit
- logP
-
3.373
Computed by ALOGPS
- logS
-
-6.476
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
113.44 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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selectivity
| Target | Activity Type | Relation | Value | Unit | 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.