[4-[(E)-3-[benzyl(ethyl)amino]-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N-ethyl-N-methyl-carbamate
Inhibitor information
- CovInDB Inhibitor
- CI006131
- Name
- [4-[(E)-3-[benzyl(ethyl)amino]-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N-ethyl-N-methyl-carbamate
- Molecular Formula
- C23H28N2O4
- Molecular Weight
- 396.2049074 g/mol
- Structure
-
- IUPAC Name
- [4-[(E)-3-[benzyl(ethyl)amino]-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N-ethyl-N-methyl-carbamate
- InChI
- InChI=1S/C23H28N2O4/c1-5-24(3)23(27)29-20-14-12-18(16-21(20)28-4)13-15-22(26)25(6-2)17-19-10-8-7-9-11-19/h7-16H,5-6,17H2,1-4H3/b15-13+
- InChI Key
- OONJTMHYAWPQHW-FYWRMAATSA-N
- Canonical SMILES
- CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N(CC)Cc2ccccc2)cc1OC
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
396.2049074 g/mol
Computed by RDKit
- logP
-
3.531
Computed by ALOGPS
- logS
-
-4.818
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
59.08 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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selectivity
| Target | Activity Type | Relation | Value | Unit | 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.