| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1162543
Max Phase: Preclinical
Molecular Formula: C3H3FO3
Molecular Weight: 106.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(=O)CF
Standard InChI: InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
Standard InChI Key: CXABZTLXNODUTD-UHFFFAOYSA-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: 106.05 | Molecular Weight (Monoisotopic): 106.0066 | AlogP: -0.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.48 | CX Basic pKa: | CX LogP: 0.14 | CX LogD: -3.37 |
| Aromatic Rings: 0 | Heavy Atoms: 7 | QED Weighted: 0.49 | Np Likeness Score: 0.24 |
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] |
| 2. Hale I, O'Neill PM, Berry NG, Odom A, Sharma R. (2012) The MEP pathway and the development of inhibitors as potential anti-infective agents, 3 (4): [10.1039/C2MD00298A] |
| 3. (2019) 10 (9): [10.1039/C9MD00107G] |
Source
Source(1):