4-[[6-(but-2-ynoylamino)-7-tetrahydropyran-4-yloxy-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
Inhibitor information
- CovInDB Inhibitor
- CI006245
- Name
- 4-[[6-(but-2-ynoylamino)-7-tetrahydropyran-4-yloxy-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- Molecular Formula
- C30H26N4O5
- Molecular Weight
- 522.1903199 g/mol
- Structure
-
- IUPAC Name
- 4-[[6-(but-2-ynoylamino)-7-tetrahydropyran-4-yloxy-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- InChI
- InChI=1S/C30H26N4O5/c1-2-5-29(35)33-25-18-23-24(19-27(25)39-22-12-16-37-17-13-22)31-15-11-26(23)38-21-9-7-20(8-10-21)30(36)34-28-6-3-4-14-32-28/h3-4,6-11,14-15,18-19,22H,12-13,16-17H2,1H3,(H,33,35)(H,32,34,36)
- InChI Key
- GLHXUKWUPVVWIO-UHFFFAOYSA-N
- Canonical SMILES
- CC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OC1CCOCC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
522.1903199 g/mol
Computed by RDKit
- logP
-
4.598
Computed by ALOGPS
- logS
-
-8.032
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
-
111.67 Å2
Computed by RDKit
3D Structure
targets
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selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
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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.