3-[3-Carbamoyl-5-[[4-(ethoxycarbonyl)piperazino]methyl]phenyl]acrylic acid ethyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000326
- Name
- 3-[3-Carbamoyl-5-[[4-(ethoxycarbonyl)piperazino]methyl]phenyl]acrylic acid ethyl ester
- Molecular Formula
- C20H27N3O5
- Molecular Weight
- 389.4 g/mol
- Structure
-
- IUPAC Name
- ethyl4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxo-prop-1-enyl]phenyl]methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C20H27N3O5/c1-3-27-18(24)6-5-15-11-16(13-17(12-15)19(21)25)14-22-7-9-23(10-8-22)20(26)28-4-2/h5-6,11-13H,3-4,7-10,14H2,1-2H3,(H2,21,25)/b6-5+
- InChI Key
- RTPMZYGAJLJOTP-AATRIKPKSA-N
- Canonical SMILES
- CCOC(=O)/C=C/c1cc(CN2CCN(C(=O)OCC)CC2)cc(C(N)=O)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
389.4 g/mol
Computed by RDKit
- logP
-
1.55
Computed by ALOGPS
- logS
-
-3.31
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
102.17 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.