4-[[6-(5-morpholinopent-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
Inhibitor information
- CovInDB Inhibitor
- CI006242
- Name
- 4-[[6-(5-morpholinopent-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- Molecular Formula
- C30H27N5O4
- Molecular Weight
- 521.2063043 g/mol
- Structure
-
- IUPAC Name
- 4-[[6-(5-morpholinopent-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- InChI
- InChI=1S/C30H27N5O4/c36-29(6-2-4-16-35-17-19-38-20-18-35)33-23-9-12-26-25(21-23)27(13-15-31-26)39-24-10-7-22(8-11-24)30(37)34-28-5-1-3-14-32-28/h1,3,5,7-15,21H,4,16-20H2,(H,33,36)(H,32,34,37)
- InChI Key
- NGIXWKSQNJFMBI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C#CCCN1CCOCC1)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
521.2063043 g/mol
Computed by RDKit
- logP
-
3.925
Computed by ALOGPS
- logS
-
-6.031
Computed by ALOGPS
- Heavy Atom Count
-
39
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
-
7
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.