| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3126547
Max Phase: Preclinical
Molecular Formula: C21H21N3O4S
Molecular Weight: 411.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCN(C(=O)Nc1nc2ccccc2s1)c1ccc(OC(C)(C)C(=O)O)cc1
Standard InChI: InChI=1S/C21H21N3O4S/c1-4-13-24(14-9-11-15(12-10-14)28-21(2,3)18(25)26)20(27)23-19-22-16-7-5-6-8-17(16)29-19/h4-12H,1,13H2,2-3H3,(H,25,26)(H,22,23,27)
Standard InChI Key: OQUANCFLKHWWGB-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: 411.48 | Molecular Weight (Monoisotopic): 411.1253 | AlogP: 4.76 | #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: 4.86 | CX LogD: 1.11 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.70 |
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):