15-Oxo-ETE
Inhibitor information
- CovInDB Inhibitor
- CI000181
- Name
- 15-Oxo-ETE
- Molecular Formula
- C20H30O3
- Molecular Weight
- 318.4 g/mol
- Structure
-
- IUPAC Name
- (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoicacid
- InChI
- InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+
- InChI Key
- YGJTUEISKATQSM-USWFWKISSA-N
- Canonical SMILES
- CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
318.4 g/mol
Computed by RDKit
- logP
-
5.72
Computed by ALOGPS
- logS
-
-5.55
Computed by ALOGPS
- Heavy Atom Count
-
23
Computed by RDKit
- Ring Count
-
0
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
14
Computed by RDKit
- Topological Polar Surface Area
-
54.37 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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