| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA458071
Max Phase: Preclinical
Molecular Formula: C7H8O5
Molecular Weight: 172.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)/C=C/C(=O)CCC(=O)O
Standard InChI: InChI=1S/C7H8O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1+
Standard InChI Key: GUDPJVGXMNOZGQ-HNQUOIGGSA-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: 172.14 | Molecular Weight (Monoisotopic): 172.0372 | AlogP: 0.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.67 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.06 | CX Basic pKa: | CX LogP: 0.11 | CX LogD: -6.46 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.57 | Np Likeness Score: 1.10 |
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):