[4-oxo-2-(4-pentyl-1-bicyclo[2.2.2]octanyl)chromen-6-yl]sulfamate
Inhibitor information
- CovInDB Inhibitor
- CI002367
- Name
- [4-oxo-2-(4-pentyl-1-bicyclo[2.2.2]octanyl)chromen-6-yl]sulfamate
- Molecular Formula
- C22H29NO5S
- Molecular Weight
- 419.18 g/mol
- Structure
-
- IUPAC Name
- [4-oxo-2-(4-pentyl-1-bicyclo[2.2.2]octanyl)chromen-6-yl]sulfamate
- InChI
- InChI=1S/C22H29NO5S/c1-2-3-4-7-21-8-11-22(12-9-21,13-10-21)20-15-18(24)17-14-16(28-29(23,25)26)5-6-19(17)27-20/h5-6,14-15H,2-4,7-13H2,1H3,(H2,23,25,26)
- InChI Key
- MFLSJNGKHBHZDJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCC12CCC(c3cc(=O)c4cc(OS(N)(=O)=O)ccc4o3)(CC1)CC2
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
419.18 g/mol
Computed by RDKit
- logP
-
4.4
Computed by ALOGPS
- logS
-
-6.18
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
99.6 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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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.