| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199516
Max Phase: Preclinical
Molecular Formula: C12H6O8
Molecular Weight: 278.17
Associated Items:
Representations
Canonical SMILES: O=c1cc2c(=O)oc3cc(O)c(O)oc3c2c(O)c1O
Standard InChI: InChI=1S/C12H6O8/c13-4-1-3-7(9(16)8(4)15)10-6(19-11(3)17)2-5(14)12(18)20-10/h1-2,14-16,18H
Standard InChI Key: UXHISTVMLJLECY-UHFFFAOYSA-N
Associated Targets(Human)
L-lactate dehydrogenase A chain 1573 Activities
L-lactate dehydrogenase B chain 463 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 278.17 | Molecular Weight (Monoisotopic): 278.0063 | AlogP: 0.72 | #Rotatable Bonds: 0 |
| Polar Surface Area: 141.34 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.15 | CX Basic pKa: 1.32 | CX LogP: -0.24 | CX LogD: -2.16 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.35 | Np Likeness Score: 1.14 |
References
| 1. Di Magno L, Coluccia A, Bufano M, Ripa S, La Regina G, Nalli M, Di Pastena F, Canettieri G, Silvestri R, Frati L.. (2022) Discovery of novel human lactate dehydrogenase inhibitors: Structure-based virtual screening studies and biological assessment., 240 [PMID:35868126] [10.1016/j.ejmech.2022.114605] |
Source
Source(1):