4-[[6-(but-2-ynoylamino)-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-quinolyl]oxy]-N-(2-pyridyl)benzamide

Inhibitor information

CovInDB Inhibitor
CI006246
Name
4-[[6-(but-2-ynoylamino)-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
Molecular Formula
C33H34N6O4
Molecular Weight
578.2641536 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
4-[[6-(but-2-ynoylamino)-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-quinolyl]oxy]-N-(2-pyridyl)benzamide
InChI
InChI=1S/C33H34N6O4/c1-3-7-32(40)36-28-22-26-27(23-30(28)42-21-6-16-39-19-17-38(2)18-20-39)34-15-13-29(26)43-25-11-9-24(10-12-25)33(41)37-31-8-4-5-14-35-31/h4-5,8-15,22-23H,6,16-21H2,1-2H3,(H,36,40)(H,35,37,41)
InChI Key
LECJZCIWDXDFRT-UHFFFAOYSA-N
Canonical SMILES
CC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OCCCN1CCN(C)CC1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

578.2641536 g/mol

Computed by RDKit

logP

4.074

Computed by ALOGPS

logS

-5.899

Computed by ALOGPS

Heavy Atom Count

43

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

10

Computed by RDKit

Topological Polar Surface Area

108.92 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.