| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3770439
Max Phase: Preclinical
Molecular Formula: C12H14O5
Molecular Weight: 238.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CC(O)(CCc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C12H14O5/c13-10(14)8-12(17,11(15)16)7-6-9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H,13,14)(H,15,16)
Standard InChI Key: OEGHZSQZBYBRKM-UHFFFAOYSA-N
Associated Targets(Human)
Solute carrier family 13 member 5 41 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: 238.24 | Molecular Weight (Monoisotopic): 238.0841 | AlogP: 0.91 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.83 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.75 | CX Basic pKa: | CX LogP: 1.42 | CX LogD: -3.63 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.68 | Np Likeness Score: 0.65 |
References
| 1. Huard K, Gosset JR, Montgomery JI, Gilbert A, Hayward MM, Magee TV, Cabral S, Uccello DP, Bahnck K, Brown J, Purkal J, Gorgoglione M, Lanba A, Futatsugi K, Herr M, Genung NE, Aspnes G, Polivkova J, Garcia-Irizarry CN, Li Q, Canterbury D, Niosi M, Vera NB, Li Z, Khunte B, Siderewicz J, Rolph T, Erion DM.. (2016) Optimization of a Dicarboxylic Series for in Vivo Inhibition of Citrate Transport by the Solute Carrier 13 (SLC13) Family., 59 (3): [PMID:26734723] [10.1021/acs.jmedchem.5b01752] |
Source
Source(1):