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

Inhibitor information

CovInDB Inhibitor
CI005460
Name
N-[5-[[3-(3-hydroxypyrrolidin-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridyl]oxy]-2-methyl-phenyl]prop-2-enamide
Molecular Formula
C31H38N6O4
Molecular Weight
558.2954537 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[5-[[3-(3-hydroxypyrrolidin-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridyl]oxy]-2-methyl-phenyl]prop-2-enamide
InChI
InChI=1S/C31H38N6O4/c1-5-30(39)33-26-19-24(8-6-21(26)2)41-31-27(37-13-12-23(38)20-37)10-11-29(34-31)32-25-9-7-22(18-28(25)40-4)36-16-14-35(3)15-17-36/h5-11,18-19,23,38H,1,12-17,20H2,2-4H3,(H,32,34)(H,33,39)
InChI Key
PONPXMDPXUKJAO-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCC(O)C2)ccc1C
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

558.2954537 g/mol

Computed by RDKit

logP

4.389

Computed by ALOGPS

logS

-6.625

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

3

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

102.43 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

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ZC2963010

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.