| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4483385
Max Phase: Preclinical
Molecular Formula: C18H18N2O4S
Molecular Weight: 358.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C/C=C/c1nc(SCC(=O)c2cccc(OC)c2OC)ncc1O
Standard InChI: InChI=1S/C18H18N2O4S/c1-4-5-8-13-14(21)10-19-18(20-13)25-11-15(22)12-7-6-9-16(23-2)17(12)24-3/h4-10,21H,1,11H2,2-3H3/b8-5+
Standard InChI Key: AVRLFSDRZPQYNJ-VMPITWQZSA-N
Associated Targets(Human)
Krueppel-like factor 10 149 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 358.42 | Molecular Weight (Monoisotopic): 358.0987 | AlogP: 3.37 | #Rotatable Bonds: 8 |
| Polar Surface Area: 81.54 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.16 | CX Basic pKa: 3.52 | CX LogP: 3.16 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.34 | Np Likeness Score: -0.37 |
References
| 1. (2017) Use of small molecule inhibitors to klf10 for modulation of t regulatory cells and cancer immunotherapy, |
Source
Source(1):