4-[[6-(but-2-ynoylamino)-7-methoxy-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
Inhibitor information
- CovInDB Inhibitor
- CI006244
- Name
- 4-[[6-(but-2-ynoylamino)-7-methoxy-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- Molecular Formula
- C26H20N4O4
- Molecular Weight
- 452.1484551 g/mol
- Structure
-
- IUPAC Name
- 4-[[6-(but-2-ynoylamino)-7-methoxy-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- InChI
- InChI=1S/C26H20N4O4/c1-3-6-25(31)29-21-15-19-20(16-23(21)33-2)27-14-12-22(19)34-18-10-8-17(9-11-18)26(32)30-24-7-4-5-13-28-24/h4-5,7-16H,1-2H3,(H,29,31)(H,28,30,32)
- InChI Key
- KVTZLIYZSDXKAU-UHFFFAOYSA-N
- Canonical SMILES
- CC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OC
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
452.1484551 g/mol
Computed by RDKit
- logP
-
4.164
Computed by ALOGPS
- logS
-
-7.486
Computed by ALOGPS
- Heavy Atom Count
-
34
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
-
102.44 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.