4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
Inhibitor information
- CovInDB Inhibitor
- CI006237
- Name
- 4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- Molecular Formula
- C27H25N5O3
- Molecular Weight
- 467.1957397 g/mol
- Structure
-
- IUPAC Name
- 4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- InChI
- InChI=1S/C27H25N5O3/c1-32(2)17-5-7-26(33)30-20-10-13-23-22(18-20)24(14-16-28-23)35-21-11-8-19(9-12-21)27(34)31-25-6-3-4-15-29-25/h3-16,18H,17H2,1-2H3,(H,30,33)(H,29,31,34)/b7-5+
- InChI Key
- PEBORLYUHFFQJJ-FNORWQNLSA-N
- Canonical SMILES
- CN(C)C/C=C/C(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
467.1957397 g/mol
Computed by RDKit
- logP
-
3.579
Computed by ALOGPS
- logS
-
-6.591
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
96.45 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.