4-[6-(prop-2-enoylamino)quinazolin-4-yl]oxy-N-(2-pyridyl)benzamide
Inhibitor information
- CovInDB Inhibitor
- CI006252
- Name
- 4-[6-(prop-2-enoylamino)quinazolin-4-yl]oxy-N-(2-pyridyl)benzamide
- Molecular Formula
- C23H17N5O3
- Molecular Weight
- 411.1331394 g/mol
- Structure
-
- IUPAC Name
- 4-[6-(prop-2-enoylamino)quinazolin-4-yl]oxy-N-(2-pyridyl)benzamide
- InChI
- InChI=1S/C23H17N5O3/c1-2-21(29)27-16-8-11-19-18(13-16)23(26-14-25-19)31-17-9-6-15(7-10-17)22(30)28-20-5-3-4-12-24-20/h2-14H,1H2,(H,27,29)(H,24,28,30)
- InChI Key
- IYEQBMSYFRCOTI-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc2ncnc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
411.1331394 g/mol
Computed by RDKit
- logP
-
3.424
Computed by ALOGPS
- logS
-
-6.739
Computed by ALOGPS
- Heavy Atom Count
-
31
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
-
6
Computed by RDKit
- Topological Polar Surface Area
-
106.1 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.