N-(4-ethyl-2-pyridyl)-4-[[6-(prop-2-enoylamino)-4-quinolyl]oxy]benzamide
Inhibitor information
- CovInDB Inhibitor
- CI006236
- Name
- N-(4-ethyl-2-pyridyl)-4-[[6-(prop-2-enoylamino)-4-quinolyl]oxy]benzamide
- Molecular Formula
- C26H22N4O3
- Molecular Weight
- 438.1691906 g/mol
- Structure
-
- IUPAC Name
- N-(4-ethyl-2-pyridyl)-4-[[6-(prop-2-enoylamino)-4-quinolyl]oxy]benzamide
- InChI
- InChI=1S/C26H22N4O3/c1-3-17-11-13-28-24(15-17)30-26(32)18-5-8-20(9-6-18)33-23-12-14-27-22-10-7-19(16-21(22)23)29-25(31)4-2/h4-16H,2-3H2,1H3,(H,29,31)(H,28,30,32)
- InChI Key
- VYZQSAKXLMEDCB-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4cc(CC)ccn4)cc3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
438.1691906 g/mol
Computed by RDKit
- logP
-
4.736
Computed by ALOGPS
- logS
-
-6.958
Computed by ALOGPS
- Heavy Atom Count
-
33
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
-
7
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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ADMET
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reactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.