| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA253063
Max Phase: Preclinical
Molecular Formula: C14H16O7
Molecular Weight: 296.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(=O)c1cccc(C(OC)(OC)C(=O)OC)c1
Standard InChI: InChI=1S/C14H16O7/c1-18-12(16)11(15)9-6-5-7-10(8-9)14(20-3,21-4)13(17)19-2/h5-8H,1-4H3
Standard InChI Key: VXXDGVRUPCTERF-UHFFFAOYSA-N
Associated Targets(Human)
HOGA1 Tbio Dihydrodipicolinate synthase-like, mitochondrial (14 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: 296.28 | Molecular Weight (Monoisotopic): 296.0896 | AlogP: 0.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.33 | Np Likeness Score: -0.14 |
References
| 1. Boughton BA, Dobson RC, Gerrard JA, Hutton CA.. (2008) Conformationally constrained diketopimelic acid analogues as inhibitors of dihydrodipicolinate synthase., 18 (2): [PMID:18077163] [10.1016/j.bmcl.2007.11.108] |
Source
Source(1):