| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3410742
Max Phase: Preclinical
Molecular Formula: C18H18O6
Molecular Weight: 330.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)COC(=O)c2cc(C)ccc2O)c(OC)c1
Standard InChI: InChI=1S/C18H18O6/c1-11-4-7-15(19)14(8-11)18(21)24-10-16(20)13-6-5-12(22-2)9-17(13)23-3/h4-9,19H,10H2,1-3H3
Standard InChI Key: HJVPPVSNMZSFCG-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: 330.34 | Molecular Weight (Monoisotopic): 330.1103 | AlogP: 2.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.07 | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -0.46 |
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] |
| 2. (2017) Use of small molecule inhibitors to klf10 for modulation of t regulatory cells and cancer immunotherapy, |
Source
Source(2):