| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4441448
Max Phase: Preclinical
Molecular Formula: C18H23N3O6S
Molecular Weight: 409.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(CC(=O)N(C)C1CCS(=O)(=O)CC1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C18H23N3O6S/c1-19(13-18(23)20(2)15-9-11-28(26,27)12-10-15)17(22)8-5-14-3-6-16(7-4-14)21(24)25/h3-8,15H,9-13H2,1-2H3/b8-5+
Standard InChI Key: SIDCPQYHKWYGPV-VMPITWQZSA-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: 409.46 | Molecular Weight (Monoisotopic): 409.1308 | AlogP: 1.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.33 | CX LogD: -0.33 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: -1.55 |
References
| 1. (2015) Klf5 modulators, |
Source
Source(1):