8-(2-chloropropanoyl)-4-[(5-phenyl-2-furyl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
Inhibitor information
- CovInDB Inhibitor
- CI007427
- Name
- 8-(2-chloropropanoyl)-4-[(5-phenyl-2-furyl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
- Molecular Formula
- C21H23ClN2O3S
- Molecular Weight
- 418.1117913 g/mol
- Structure
-
- IUPAC Name
- 8-(2-chloropropanoyl)-4-[(5-phenyl-2-furyl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
- InChI
- InChI=1S/C21H23ClN2O3S/c1-15(22)20(26)23-11-9-21(10-12-23)24(19(25)14-28-21)13-17-7-8-18(27-17)16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3
- InChI Key
- BCNNKAYHMDHEOQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(Cl)C(=O)N1CCC2(CC1)SCC(=O)N2Cc1ccc(-c2ccccc2)o1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
418.1117913 g/mol
Computed by RDKit
- logP
-
3.25
Computed by ALOGPS
- logS
-
-4.29
Computed by ALOGPS
- Heavy Atom Count
-
28
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.