4-[[7-methoxy-6-(4-morpholinobut-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
Inhibitor information
- CovInDB Inhibitor
- CI006250
- Name
- 4-[[7-methoxy-6-(4-morpholinobut-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- Molecular Formula
- C30H27N5O5
- Molecular Weight
- 537.201219 g/mol
- Structure
-
- IUPAC Name
- 4-[[7-methoxy-6-(4-morpholinobut-2-ynoylamino)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
- InChI
- InChI=1S/C30H27N5O5/c1-38-27-20-24-23(19-25(27)33-29(36)6-4-14-35-15-17-39-18-16-35)26(11-13-31-24)40-22-9-7-21(8-10-22)30(37)34-28-5-2-3-12-32-28/h2-3,5,7-13,19-20H,14-18H2,1H3,(H,33,36)(H,32,34,37)
- InChI Key
- VBABZDLFBGSOJV-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2cc1NC(=O)C#CCN1CCOCC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
537.201219 g/mol
Computed by RDKit
- logP
-
3.62
Computed by ALOGPS
- logS
-
-5.632
Computed by ALOGPS
- Heavy Atom Count
-
40
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
114.91 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
reactivity
| Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
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.