Ethyl (E)-3-[3-carbamoyl-5-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoate
Inhibitor information
- CovInDB Inhibitor
- CI000470
- Name
- Ethyl (E)-3-[3-carbamoyl-5-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoate
- Molecular Formula
- C20H18N4O4S
- Molecular Weight
- 410.4 g/mol
- Structure
-
- IUPAC Name
- ethyl(E)-3-[3-carbamoyl-5-[[5-(2-pyridyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]prop-2-enoate
- InChI
- InChI=1S/C20H18N4O4S/c1-2-27-17(25)7-6-13-9-14(11-15(10-13)18(21)26)12-29-20-24-23-19(28-20)16-5-3-4-8-22-16/h3-11H,2,12H2,1H3,(H2,21,26)/b7-6+
- InChI Key
- JKQHPXKAEIXZPU-VOTSOKGWSA-N
- Canonical SMILES
- CCOC(=O)/C=C/c1cc(CSc2nnc(-c3ccccn3)o2)cc(C(N)=O)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
410.4 g/mol
Computed by RDKit
- logP
-
2.77
Computed by ALOGPS
- logS
-
-4.07
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
121.2 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.