N-[3-[[4-[4-(2-methoxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI006187
Name
N-[3-[[4-[4-(2-methoxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
Molecular Formula
C21H22N6O3
Molecular Weight
406.1753386 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[3-[[4-[4-(2-methoxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
InChI
InChI=1S/C21H22N6O3/c1-3-19(28)24-16-5-4-6-17(13-16)26-21-23-14-22-20(27-21)25-15-7-9-18(10-8-15)30-12-11-29-2/h3-10,13-14H,1,11-12H2,2H3,(H,24,28)(H2,22,23,25,26,27)
InChI Key
NBESWVDFJDOVEU-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cccc(Nc2ncnc(Nc3ccc(OCCOC)cc3)n2)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

406.1753386 g/mol

Computed by RDKit

logP

3.476

Computed by ALOGPS

logS

-5.787

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

110.29 Å2

Computed by RDKit



3D Structure



targets

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

bioactivity

Object Object Type Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

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ZC2650521

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ZC2964785

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Similar Natural compounds

No similar natural compounds found for this inhibitor.