4-[[6-(but-2-ynoylamino)-7-(2-morpholinoethoxy)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide

Inhibitor information

CovInDB Inhibitor
CI006247
Name
4-[[6-(but-2-ynoylamino)-7-(2-morpholinoethoxy)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
Molecular Formula
C31H29N5O5
Molecular Weight
551.216869 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
4-[[6-(but-2-ynoylamino)-7-(2-morpholinoethoxy)-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
InChI
InChI=1S/C31H29N5O5/c1-2-5-30(37)34-26-20-24-25(21-28(26)40-19-16-36-14-17-39-18-15-36)32-13-11-27(24)41-23-9-7-22(8-10-23)31(38)35-29-6-3-4-12-33-29/h3-4,6-13,20-21H,14-19H2,1H3,(H,34,37)(H,33,35,38)
InChI Key
OPKHZFMFWCMAPS-UHFFFAOYSA-N
Canonical SMILES
CC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OCCN1CCOCC1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

551.216869 g/mol

Computed by RDKit

logP

4.063

Computed by ALOGPS

logS

-6.425

Computed by ALOGPS

Heavy Atom Count

41

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

9

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.