3-[3-Carbamoyl-5-[[ethyl[(4-pyridinyl)methyl]amino]methyl]phenyl]acrylic acid ethyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000473
- Name
- 3-[3-Carbamoyl-5-[[ethyl[(4-pyridinyl)methyl]amino]methyl]phenyl]acrylic acid ethyl ester
- Molecular Formula
- C21H25N3O3
- Molecular Weight
- 367.4 g/mol
- Structure
-
- IUPAC Name
- ethyl(E)-3-[3-carbamoyl-5-[[ethyl(4-pyridylmethyl)amino]methyl]phenyl]prop-2-enoate
- InChI
- InChI=1S/C21H25N3O3/c1-3-24(14-16-7-9-23-10-8-16)15-18-11-17(5-6-20(25)27-4-2)12-19(13-18)21(22)26/h5-13H,3-4,14-15H2,1-2H3,(H2,22,26)/b6-5+
- InChI Key
- XQGQZLAMURTSHP-AATRIKPKSA-N
- Canonical SMILES
- CCOC(=O)/C=C/c1cc(CN(CC)Cc2ccncc2)cc(C(N)=O)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
367.4 g/mol
Computed by RDKit
- logP
-
2.67
Computed by ALOGPS
- logS
-
-4.39
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
85.52 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.