(2,3-Dimethoxyphenyl)methyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI001675
- Name
- (2,3-Dimethoxyphenyl)methyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
- Molecular Formula
- C19H24BrN3O6
- Molecular Weight
- 470.3 g/mol
- Structure
-
- IUPAC Name
- (2,3-dimethoxyphenyl)methyl(2S)-2-[[(5S)-3-bromo-4,5-dihydroisoxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
- InChI
- InChI=1S/C19H24BrN3O6/c1-26-15-7-3-5-12(17(15)27-2)11-28-19(25)23-8-4-6-14(23)18(24)21-10-13-9-16(20)22-29-13/h3,5,7,13-14H,4,6,8-11H2,1-2H3,(H,21,24)/t13-,14-/m0/s1
- InChI Key
- FQZHHQVIEFGUIH-KBPBESRZSA-N
- Canonical SMILES
- COc1cccc(COC(=O)N2CCC[C@H]2C(=O)NC[C@@H]2CC(Br)=NO2)c1OC
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
470.3 g/mol
Computed by RDKit
- logP
-
1.72
Computed by ALOGPS
- logS
-
-3.7
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
98.69 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.