| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3410746
Max Phase: Preclinical
Molecular Formula: C16H15IO4
Molecular Weight: 398.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc(C(=O)COc2ccc(I)cc2)c(O)cc1O
Standard InChI: InChI=1S/C16H15IO4/c1-2-10-7-13(15(19)8-14(10)18)16(20)9-21-12-5-3-11(17)4-6-12/h3-8,18-19H,2,9H2,1H3
Standard InChI Key: KLCKIIGWTHQDHG-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: 398.20 | Molecular Weight (Monoisotopic): 398.0015 | AlogP: 3.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.03 | CX Basic pKa: | CX LogP: 4.98 | CX LogD: 4.89 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.60 | Np Likeness Score: -0.55 |
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):