[2-[4-(2-methoxyethoxy)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]-methyl-oxido-sulfonium

Inhibitor information

CovInDB Inhibitor
CI003636
Name
[2-[4-(2-methoxyethoxy)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]-methyl-oxido-sulfonium
Molecular Formula
C23H25N5O4S
Molecular Weight
467.16 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
[2-[4-(2-methoxyethoxy)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]-methyl-oxido-sulfonium
InChI
InChI=1S/C23H25N5O4S/c1-4-21(29)25-17-6-5-7-18(14-17)26-22-20(33(3)30)15-24-23(28-22)27-16-8-10-19(11-9-16)32-13-12-31-2/h4-11,14-15H,1,12-13H2,2-3H3,(H,25,29)(H2,24,26,27,28)
InChI Key
FFMQMHIJKVJOLO-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2[S+](C)[O-])c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

467.16 g/mol

Computed by RDKit

logP

3.57

Computed by ALOGPS

logS

-4.18

Computed by ALOGPS

Heavy Atom Count

33

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

11

Computed by RDKit

Topological Polar Surface Area

120.46 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

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


Similar compounds in Virtual Screening library

  Download

ZC2650521

Similarity Score: 0.76

ZC2964785

Similarity Score: 0.54



Similar Natural compounds

No similar natural compounds found for this inhibitor.