| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4459842
Max Phase: Preclinical
Molecular Formula: C16H19N3O6S
Molecular Weight: 381.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C(=O)CNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1
Standard InChI: InChI=1S/C16H19N3O6S/c1-18(14-8-9-26(24,25)11-14)16(21)10-17-15(20)7-4-12-2-5-13(6-3-12)19(22)23/h2-7,14H,8-11H2,1H3,(H,17,20)/b7-4+
Standard InChI Key: QJYRGYNBEBEPBW-QPJJXVBHSA-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: 0.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 126.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.02 | CX Basic pKa: | CX LogP: -0.61 | CX LogD: -0.61 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: -1.77 |
References
| 1. (2015) Klf5 modulators, |
Source
Source(1):