N-[2-methoxy-5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridyl]oxy]phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI005459
Name
N-[2-methoxy-5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridyl]oxy]phenyl]prop-2-enamide
Molecular Formula
C31H38N6O4
Molecular Weight
558.2954537 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[2-methoxy-5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridyl]oxy]phenyl]prop-2-enamide
InChI
InChI=1S/C31H38N6O4/c1-5-30(38)33-25-21-23(9-12-27(25)39-3)41-31-26(37-14-6-7-15-37)11-13-29(34-31)32-24-10-8-22(20-28(24)40-4)36-18-16-35(2)17-19-36/h5,8-13,20-21H,1,6-7,14-19H2,2-4H3,(H,32,34)(H,33,38)
InChI Key
WDPRWBSLRSAWMZ-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCC2)ccc1OC
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

558.2954537 g/mol

Computed by RDKit

logP

5.243

Computed by ALOGPS

logS

-7.207

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

91.43 Å2

Computed by RDKit



3D Structure



targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

  Download

ZC2963010

Similarity Score: 0.55



Similar Natural compounds

No similar natural compounds found for this inhibitor.