| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4471890
Max Phase: Preclinical
Molecular Formula: C16H19N3O6S
Molecular Weight: 381.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCC(=O)NC1CCS(=O)(=O)C1
Standard InChI: InChI=1S/C16H19N3O6S/c20-15(6-3-12-1-4-14(5-2-12)19(22)23)17-9-7-16(21)18-13-8-10-26(24,25)11-13/h1-6,13H,7-11H2,(H,17,20)(H,18,21)/b6-3+
Standard InChI Key: RILHURQHCLUVHH-ZZXKWVIFSA-N
Associated Targets(Human)
KLF5 Tchem Kruppel-like factor 5 (178 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: 381.41 | Molecular Weight (Monoisotopic): 381.0995 | AlogP: 0.42 | #Rotatable Bonds: 7 |
| Polar Surface Area: 135.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.60 | CX LogD: -0.60 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: -1.79 |
References
| 1. (2015) Klf5 modulators, |
Source
Source(1):