8-(2-chloroacetyl)-4-[[5-(4-methylsulfonylphenyl)-2-furyl]methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
Inhibitor information
- CovInDB Inhibitor
- CI007424
- Name
- 8-(2-chloroacetyl)-4-[[5-(4-methylsulfonylphenyl)-2-furyl]methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
- Molecular Formula
- C21H23ClN2O5S2
- Molecular Weight
- 482.0736915 g/mol
- Structure
-
- IUPAC Name
- 8-(2-chloroacetyl)-4-[[5-(4-methylsulfonylphenyl)-2-furyl]methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
- InChI
- InChI=1S/C21H23ClN2O5S2/c1-31(27,28)17-5-2-15(3-6-17)18-7-4-16(29-18)13-24-20(26)14-30-21(24)8-10-23(11-9-21)19(25)12-22/h2-7H,8-14H2,1H3
- InChI Key
- QYTOCXSCXRCXGM-UHFFFAOYSA-N
- Canonical SMILES
- CS(=O)(=O)c1ccc(-c2ccc(CN3C(=O)CSC34CCN(C(=O)CCl)CC4)o2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
482.0736915 g/mol
Computed by RDKit
- logP
-
2.29
Computed by ALOGPS
- logS
-
-4.15
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
87.9 Å2
Computed by RDKit
3D Structure
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.