| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3410754
Max Phase: Preclinical
Molecular Formula: C9H8O4
Molecular Weight: 180.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(O)cc(C=O)cc1C=O
Standard InChI: InChI=1S/C9H8O4/c1-13-9-7(5-11)2-6(4-10)3-8(9)12/h2-5,12H,1H3
Standard InChI Key: MCKJFLUAUQBSEZ-UHFFFAOYSA-N
Associated Targets(Human)
Krueppel-like factor 10 149 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: 180.16 | Molecular Weight (Monoisotopic): 180.0423 | AlogP: 1.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.91 | CX Basic pKa: | CX LogP: 0.94 | CX LogD: 0.92 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.71 | Np Likeness Score: 1.22 |
References
| 1. Khedkar SA, Sun X, Rigby AC, Feinberg MW.. (2015) Discovery of small molecule inhibitors to Krüppel-like factor 10 (KLF10): implications for modulation of T regulatory cell differentiation., 58 (3): [PMID:25581017] [10.1021/jm5018187] |
Source
Source(1):