benzylN-[1-bis(4-ethylphenoxy)phosphorylpropyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI002996
- Name
- benzylN-[1-bis(4-ethylphenoxy)phosphorylpropyl]carbamate
- Molecular Formula
- C27H32NO5P
- Molecular Weight
- 481.2 g/mol
- Structure
-
- IUPAC Name
- benzylN-[1-bis(4-ethylphenoxy)phosphorylpropyl]carbamate
- InChI
- InChI=1S/C27H32NO5P/c1-4-21-12-16-24(17-13-21)32-34(30,33-25-18-14-22(5-2)15-19-25)26(6-3)28-27(29)31-20-23-10-8-7-9-11-23/h7-19,26H,4-6,20H2,1-3H3,(H,28,29)
- InChI Key
- RQLGEZMCUWSXMH-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(OP(=O)(Oc2ccc(CC)cc2)C(CC)NC(=O)OCc2ccccc2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
481.2 g/mol
Computed by RDKit
- logP
-
5.39
Computed by ALOGPS
- logS
-
-6.28
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
11
Computed by RDKit
- Topological Polar Surface Area
-
73.86 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 |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.