Prop-2-ynyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI001671
- Name
- Prop-2-ynyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
- Molecular Formula
- C13H16BrN3O4
- Molecular Weight
- 358.19 g/mol
- Structure
-
- IUPAC Name
- prop-2-ynyl(2S)-2-[[(5S)-3-bromo-4,5-dihydroisoxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
- InChI
- InChI=1S/C13H16BrN3O4/c1-2-6-20-13(19)17-5-3-4-10(17)12(18)15-8-9-7-11(14)16-21-9/h1,9-10H,3-8H2,(H,15,18)/t9-,10-/m0/s1
- InChI Key
- AFEIXGQDPLPPQB-UWVGGRQHSA-N
- Canonical SMILES
- C#CCOC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CC(Br)=NO1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
358.19 g/mol
Computed by RDKit
- logP
-
0.58
Computed by ALOGPS
- logS
-
-3.37
Computed by ALOGPS
- Heavy Atom Count
-
21
Computed by RDKit
- Ring Count
-
2
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
-
80.23 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 compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.