2-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-5-chloro-pyrimidin-4-yl]amino]anilino]ethanesulfonyl fluoride

Inhibitor information

CovInDB Inhibitor
CI007212
Name
2-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-5-chloro-pyrimidin-4-yl]amino]anilino]ethanesulfonyl fluoride
Molecular Formula
C25H29ClFN7O4S
Molecular Weight
577.1674293 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
2-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-5-chloro-pyrimidin-4-yl]amino]anilino]ethanesulfonyl fluoride
InChI
InChI=1S/C25H29ClFN7O4S/c1-17(35)33-9-11-34(12-10-33)20-6-7-22(23(15-20)38-2)31-25-29-16-21(26)24(32-25)30-19-5-3-4-18(14-19)28-8-13-39(27,36)37/h3-7,14-16,28H,8-13H2,1-2H3,(H2,29,30,31,32)
InChI Key
LTGJCTOJZGXSGD-UHFFFAOYSA-N
Canonical SMILES
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(NCCS(=O)(=O)F)c2)n1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

577.1674293 g/mol

Computed by RDKit

logP

4.63

Computed by ALOGPS

logS

-4.4

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

128.79 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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ZC2994855

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Similar Natural compounds

No similar natural compounds found for this inhibitor.