Quinoxalin-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

Inhibitor information

CovInDB Inhibitor
CI001681
Name
Quinoxalin-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
Molecular Formula
C19H20BrN5O4
Molecular Weight
462.3 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
quinoxalin-2-ylmethyl(2S)-2-[[(5S)-3-bromo-4,5-dihydroisoxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
InChI
InChI=1S/C19H20BrN5O4/c20-17-8-13(29-24-17)10-22-18(26)16-6-3-7-25(16)19(27)28-11-12-9-21-14-4-1-2-5-15(14)23-12/h1-2,4-5,9,13,16H,3,6-8,10-11H2,(H,22,26)/t13-,16-/m0/s1
InChI Key
QZEBSQDJNBLBPZ-BBRMVZONSA-N
Canonical SMILES
O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCCN1C(=O)OCc1cnc2ccccc2n1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

462.3 g/mol

Computed by RDKit

logP

1.45

Computed by ALOGPS

logS

-3.48

Computed by ALOGPS

Heavy Atom Count

29

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

106.01 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


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Similar Natural compounds

No similar natural compounds found for this inhibitor.