[4-[2-[2-(dimethylamino)-2-oxo-ethoxy]-2-oxo-ethyl]phenyl] 4-guanidinobenzoate
Inhibitor information
- CovInDB Inhibitor
- CI005421
- Name
- [4-[2-[2-(dimethylamino)-2-oxo-ethoxy]-2-oxo-ethyl]phenyl] 4-guanidinobenzoate
- Molecular Formula
- C20H22N4O5
- Molecular Weight
- 398.1590198 g/mol
- Structure
-
- IUPAC Name
- [4-[2-[2-(dimethylamino)-2-oxo-ethoxy]-2-oxo-ethyl]phenyl] 4-guanidinobenzoate
- InChI
- InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)
- InChI Key
- XASIMHXSUQUHLV-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
- Cocrystal structures
- 3FVF
Calculated Properties
- Molecular Weight
-
398.1590198 g/mol
Computed by RDKit
- logP
-
1.481
Computed by ALOGPS
- logS
-
-3.082
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
134.81 Å2
Computed by RDKit
3D Structure
targets
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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.