8-(2-chloroacetyl)-4-[[5-[4-(trifluoromethyl)phenyl]-2-furyl]methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
Inhibitor information
- CovInDB Inhibitor
- CI007416
- Name
- 8-(2-chloroacetyl)-4-[[5-[4-(trifluoromethyl)phenyl]-2-furyl]methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
- Molecular Formula
- C21H20ClF3N2O3S
- Molecular Weight
- 472.0835258 g/mol
- Structure
-
- IUPAC Name
- 8-(2-chloroacetyl)-4-[[5-[4-(trifluoromethyl)phenyl]-2-furyl]methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
- InChI
- InChI=1S/C21H20ClF3N2O3S/c22-11-18(28)26-9-7-20(8-10-26)27(19(29)13-31-20)12-16-5-6-17(30-16)14-1-3-15(4-2-14)21(23,24)25/h1-6H,7-13H2
- InChI Key
- HQMHFXBVZQSBFQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)N1CCC2(CC1)SCC(=O)N2Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
472.0835258 g/mol
Computed by RDKit
- logP
-
3.52
Computed by ALOGPS
- logS
-
-4.4
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
53.76 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.