4-[[6-(4-morpholinobut-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
Inhibitor information
- CovInDB Inhibitor
- CI006241
- Name
- 4-[[6-(4-morpholinobut-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- Molecular Formula
- C29H25N5O4
- Molecular Weight
- 507.1906543 g/mol
- Structure
-
- IUPAC Name
- 4-[[6-(4-morpholinobut-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- InChI
- InChI=1S/C29H25N5O4/c35-28(5-3-15-34-16-18-37-19-17-34)32-22-8-11-25-24(20-22)26(12-14-30-25)38-23-9-6-21(7-10-23)29(36)33-27-4-1-2-13-31-27/h1-2,4,6-14,20H,15-19H2,(H,32,35)(H,31,33,36)
- InChI Key
- MXXWRLXWERZYNI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C#CCN1CCOCC1)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
507.1906543 g/mol
Computed by RDKit
- logP
-
3.709
Computed by ALOGPS
- logS
-
-5.526
Computed by ALOGPS
- Heavy Atom Count
-
38
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
105.68 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.