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

Inhibitor information

CovInDB Inhibitor
CI005466
Name
N-[2-methyl-5-[[6-[4-(4-methylpiperazin-1-yl)anilino]-3-(1-piperidyl)-2-pyridyl]oxy]phenyl]prop-2-enamide
Molecular Formula
C31H38N6O2
Molecular Weight
526.3056245 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[2-methyl-5-[[6-[4-(4-methylpiperazin-1-yl)anilino]-3-(1-piperidyl)-2-pyridyl]oxy]phenyl]prop-2-enamide
InChI
InChI=1S/C31H38N6O2/c1-4-30(38)33-27-22-26(13-8-23(27)2)39-31-28(37-16-6-5-7-17-37)14-15-29(34-31)32-24-9-11-25(12-10-24)36-20-18-35(3)19-21-36/h4,8-15,22H,1,5-7,16-21H2,2-3H3,(H,32,34)(H,33,38)
InChI Key
LTZMKTRBHXYEOB-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ccc2N2CCCCC2)ccc1C
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

526.3056245 g/mol

Computed by RDKit

logP

5.785

Computed by ALOGPS

logS

-7.284

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

72.97 Å2

Computed by RDKit



3D Structure



targets

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

ADMET

Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

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ZC1326985

Similarity Score: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.