PF-04457845

Inhibitor information

CovInDB Inhibitor
CI000727
Name
PF-04457845
Molecular Formula
C23H20F3N5O2
Molecular Weight
455.4 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-pyridazin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methylene]piperidine-1-carboxamide
InChI
InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)
InChI Key
BATCTBJIJJEPHM-UHFFFAOYSA-N
Canonical SMILES
O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

455.4 g/mol

Computed by RDKit

logP

3.77

Computed by ALOGPS

logS

-4.39

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

80.24 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

ZC3275835

Similarity Score: 1.00

ZC3174860

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ZC3105238

Similarity Score: 0.59

ZC3273896

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.