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

Inhibitor information

CovInDB Inhibitor
CI001685
Name
1H-Benzimidazol-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
Molecular Formula
C18H20BrN5O4
Molecular Weight
450.3 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
1H-benzimidazol-2-ylmethyl(2S)-2-[[(5S)-3-bromo-4,5-dihydroisoxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
InChI
InChI=1S/C18H20BrN5O4/c19-15-8-11(28-23-15)9-20-17(25)14-6-3-7-24(14)18(26)27-10-16-21-12-4-1-2-5-13(12)22-16/h1-2,4-5,11,14H,3,6-10H2,(H,20,25)(H,21,22)/t11-,14-/m0/s1
InChI Key
DUIRBXPVLFRKAL-FZMZJTMJSA-N
Canonical SMILES
O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCCN1C(=O)OCc1nc2ccccc2[nH]1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

450.3 g/mol

Computed by RDKit

logP

1.4

Computed by ALOGPS

logS

-3.41

Computed by ALOGPS

Heavy Atom Count

28

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

108.91 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

ZC875403

Similarity Score: 0.53

ZC875491

Similarity Score: 0.53



Similar Natural compounds

No similar natural compounds found for this inhibitor.