CID 16094751

Inhibitor information

CovInDB Inhibitor
CI000703
Name
CID 16094751
Molecular Formula
C20H21BrN4O4
Molecular Weight
461.3 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
3-quinolylmethyl(2S)-2-[[(5S)-3-bromo-4,5-dihydroisoxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
InChI
InChI=1S/C20H21BrN4O4/c21-18-9-15(29-24-18)11-23-19(26)17-6-3-7-25(17)20(27)28-12-13-8-14-4-1-2-5-16(14)22-10-13/h1-2,4-5,8,10,15,17H,3,6-7,9,11-12H2,(H,23,26)/t15-,17-/m0/s1
InChI Key
FDWIPZHANLQVMF-RDJZCZTQSA-N
Canonical SMILES
O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCCN1C(=O)OCc1cnc2ccccc2c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

461.3 g/mol

Computed by RDKit

logP

1.93

Computed by ALOGPS

logS

-3.62

Computed by ALOGPS

Heavy Atom Count

29

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

93.12 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

ZC962022

Similarity Score: 0.53

ZC962024

Similarity Score: 0.53

ZC971794

Similarity Score: 0.53

ZC993828

Similarity Score: 0.53

ZC2862737

Similarity Score: 0.52

ZC2866570

Similarity Score: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.