2-Bromo-1-(pyridin-2-yl)ethanone

Inhibitor information

CovInDB Inhibitor
CI000043
Name
2-Bromo-1-(pyridin-2-yl)ethanone
Molecular Formula
C7H6BrNO
Molecular Weight
200.03 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
2-bromo-1-(2-pyridyl)ethanone
InChI
InChI=1S/C7H6BrNO/c8-5-7(10)6-3-1-2-4-9-6/h1-4H,5H2
InChI Key
DNPMOGQMEOPVNT-UHFFFAOYSA-N
Canonical SMILES
O=C(CBr)c1ccccn1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

200.03 g/mol

Computed by RDKit

logP

1.27

Computed by ALOGPS

logS

-0.73

Computed by ALOGPS

Heavy Atom Count

10

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

2

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

2

Computed by RDKit

Topological Polar Surface Area

29.96 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

ZC195652

Similarity Score: 0.61

ZC166934

Similarity Score: 0.59

ZC193759

Similarity Score: 0.59

ZC195287

Similarity Score: 0.58

ZC186564

Similarity Score: 0.56

ZC277256

Similarity Score: 0.56

ZC734955

Similarity Score: 0.56

ZC751655

Similarity Score: 0.56

ZC183708

Similarity Score: 0.53

ZC66028

Similarity Score: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.