| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4454367
Max Phase: Preclinical
Molecular Formula: C17H21N3O6S
Molecular Weight: 395.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N(C)C1CCS(=O)(=O)C1
Standard InChI: InChI=1S/C17H21N3O6S/c1-12(17(22)19(2)15-9-10-27(25,26)11-15)18-16(21)8-5-13-3-6-14(7-4-13)20(23)24/h3-8,12,15H,9-11H2,1-2H3,(H,18,21)/b8-5+/t12-,15?/m0/s1
Standard InChI Key: UBJGMINEBGZOBD-IXMUQMNPSA-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: 395.44 | Molecular Weight (Monoisotopic): 395.1151 | AlogP: 0.76 | #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: 12.64 | CX Basic pKa: | CX LogP: -0.04 | CX LogD: -0.04 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: -1.58 |
References
| 1. (2015) Klf5 modulators, |
Source
Source(1):