(1S,4R,5S)-1-[(S)-[(1S)-Cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
Inhibitor information
- CovInDB Inhibitor
- CI001453
- Name
- (1S,4R,5S)-1-[(S)-[(1S)-Cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
- Molecular Formula
- C15H21NO5
- Molecular Weight
- 295.33 g/mol
- Structure
-
- IUPAC Name
- (1S,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxy-methyl]-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
- InChI
- InChI=1S/C15H21NO5/c1-14-10(7-8-17)12(19)16-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,17-18H,2,4,6-8H2,1H3,(H,16,19)/t9-,10+,11+,14+,15-/m1/s1
- InChI Key
- DFPICJSFDWISKN-YRRINSJYSA-N
- Canonical SMILES
- C[C@@]12OC(=O)[C@@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCO
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
295.33 g/mol
Computed by RDKit
- logP
-
0.51
Computed by ALOGPS
- logS
-
-1.63
Computed by ALOGPS
- Heavy Atom Count
-
21
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
95.86 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.