| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4580265
Max Phase: Preclinical
Molecular Formula: C17H21N3O6S
Molecular Weight: 395.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C(=O)CCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1
Standard InChI: InChI=1S/C17H21N3O6S/c1-19(15-9-11-27(25,26)12-15)17(22)8-10-18-16(21)7-4-13-2-5-14(6-3-13)20(23)24/h2-7,15H,8-12H2,1H3,(H,18,21)/b7-4+
Standard InChI Key: MZJJLDAJLAPFKB-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: 395.44 | Molecular Weight (Monoisotopic): 395.1151 | AlogP: 0.76 | #Rotatable Bonds: 7 |
| 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: | CX Basic pKa: | CX LogP: -0.37 | CX LogD: -0.37 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: -1.71 |
References
| 1. (2015) Klf5 modulators, |
Source
Source(1):