8-(2-chloroacetyl)-4-[[5-(2-naphthyl)-2-furyl]methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
Inhibitor information
- CovInDB Inhibitor
- CI007426
- Name
- 8-(2-chloroacetyl)-4-[[5-(2-naphthyl)-2-furyl]methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
- Molecular Formula
- C24H23ClN2O3S
- Molecular Weight
- 454.1117913 g/mol
- Structure
-
- IUPAC Name
- 8-(2-chloroacetyl)-4-[[5-(2-naphthyl)-2-furyl]methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
- InChI
- InChI=1S/C24H23ClN2O3S/c25-14-22(28)26-11-9-24(10-12-26)27(23(29)16-31-24)15-20-7-8-21(30-20)19-6-5-17-3-1-2-4-18(17)13-19/h1-8,13H,9-12,14-16H2
- InChI Key
- YPMRIUYWCISSLH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)N1CCC2(CC1)SCC(=O)N2Cc1ccc(-c2ccc3ccccc3c2)o1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
454.1117913 g/mol
Computed by RDKit
- logP
-
3.96
Computed by ALOGPS
- logS
-
-4.72
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
5
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.