4-[5-[[8-(2-chloroacetyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methyl]-2-furyl]benzonitrile
Inhibitor information
- CovInDB Inhibitor
- CI007423
- Name
- 4-[5-[[8-(2-chloroacetyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methyl]-2-furyl]benzonitrile
- Molecular Formula
- C21H20ClN3O3S
- Molecular Weight
- 429.0913902 g/mol
- Structure
-
- IUPAC Name
- 4-[5-[[8-(2-chloroacetyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methyl]-2-furyl]benzonitrile
- InChI
- InChI=1S/C21H20ClN3O3S/c22-11-19(26)24-9-7-21(8-10-24)25(20(27)14-29-21)13-17-5-6-18(28-17)16-3-1-15(12-23)2-4-16/h1-6H,7-11,13-14H2
- InChI Key
- MIPLWTUPZCOJRC-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1ccc(-c2ccc(CN3C(=O)CSC34CCN(C(=O)CCl)CC4)o2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
429.0913902 g/mol
Computed by RDKit
- logP
-
2.95
Computed by ALOGPS
- logS
-
-3.36
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
77.55 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.