Quinolin-3-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]azetidine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI001664
- Name
- Quinolin-3-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]azetidine-1-carboxylate
- Molecular Formula
- C19H19BrN4O4
- Molecular Weight
- 447.3 g/mol
- Structure
-
- IUPAC Name
- 3-quinolylmethyl(2S)-2-[[(5S)-3-bromo-4,5-dihydroisoxazol-5-yl]methylcarbamoyl]azetidine-1-carboxylate
- InChI
- InChI=1S/C19H19BrN4O4/c20-17-8-14(28-23-17)10-22-18(25)16-5-6-24(16)19(26)27-11-12-7-13-3-1-2-4-15(13)21-9-12/h1-4,7,9,14,16H,5-6,8,10-11H2,(H,22,25)/t14-,16-/m0/s1
- InChI Key
- UWCWXNIRZFYZKN-HOCLYGCPSA-N
- Canonical SMILES
- O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCN1C(=O)OCc1cnc2ccccc2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
447.3 g/mol
Computed by RDKit
- logP
-
2
Computed by ALOGPS
- logS
-
-3.51
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
-
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 |
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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.