8-(2-chloroacetyl)-4-[(5-phenyl-2-furyl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
Inhibitor information
- CovInDB Inhibitor
- CI007420
- Name
- 8-(2-chloroacetyl)-4-[(5-phenyl-2-furyl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
- Molecular Formula
- C20H21ClN2O3S
- Molecular Weight
- 404.0961412 g/mol
- Structure
-
- IUPAC Name
- 8-(2-chloroacetyl)-4-[(5-phenyl-2-furyl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
- InChI
- InChI=1S/C20H21ClN2O3S/c21-12-18(24)22-10-8-20(9-11-22)23(19(25)14-27-20)13-16-6-7-17(26-16)15-4-2-1-3-5-15/h1-7H,8-14H2
- InChI Key
- VQODBXUPRRJDAB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)N1CCC2(CC1)SCC(=O)N2Cc1ccc(-c2ccccc2)o1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
404.0961412 g/mol
Computed by RDKit
- logP
-
2.87
Computed by ALOGPS
- logS
-
-4.12
Computed by ALOGPS
- Heavy Atom Count
-
27
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.