| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3126555
Max Phase: Preclinical
Molecular Formula: C19H23N3O4S
Molecular Weight: 389.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCN(C(=O)Nc1nccs1)c1ccc(OC(C)(C)C(=O)O)cc1
Standard InChI: InChI=1S/C19H23N3O4S/c1-13(2)9-11-22(18(25)21-17-20-10-12-27-17)14-5-7-15(8-6-14)26-19(3,4)16(23)24/h5-10,12H,11H2,1-4H3,(H,23,24)(H,20,21,25)
Standard InChI Key: QOKATHCTBKSQLD-UHFFFAOYSA-N
Associated Targets(Human)
Hexokinase type IV 3191 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 389.48 | Molecular Weight (Monoisotopic): 389.1409 | AlogP: 4.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.76 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.41 | CX Basic pKa: | CX LogP: 4.01 | CX LogD: 0.27 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -1.04 |
References
| 1. Li Y, Tian K, Qin A, Zhang L, Huo L, Lei L, Shen Z, Song H, Feng Z.. (2014) Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPARγ., 76 [PMID:24583379] [10.1016/j.ejmech.2014.02.024] |
Source
Source(1):