| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA456197
Max Phase: Preclinical
Molecular Formula: C11H14O5
Molecular Weight: 226.23
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (2E,5E)-4-Oxoheptadienedioate
Synonyms from Alternative Forms(1):
Canonical SMILES: CCOC(=O)/C=C/C(=O)/C=C/C(=O)OCC
Standard InChI: InChI=1S/C11H14O5/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h5-8H,3-4H2,1-2H3/b7-5+,8-6+
Standard InChI Key: LHMUOUUDFCOZNB-KQQUZDAGSA-N
Associated Targets(non-human)
Dihydrodipicolinate synthase 65 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 226.23 | Molecular Weight (Monoisotopic): 226.0841 | AlogP: 0.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.67 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.49 | Np Likeness Score: 0.34 |
References
| 1. Boughton BA, Griffin MD, O'Donnell PA, Dobson RC, Perugini MA, Gerrard JA, Hutton CA.. (2008) Irreversible inhibition of dihydrodipicolinate synthase by 4-oxo-heptenedioic acid analogues., 16 (23): [PMID:18977662] [10.1016/j.bmc.2008.10.026] |
Source
Source(1):