| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3126554
Max Phase: Preclinical
Molecular Formula: C18H23N3O5S
Molecular Weight: 393.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCN(C(=O)Nc1nccs1)c1ccc(OC(C)(C)C(=O)O)cc1
Standard InChI: InChI=1S/C18H23N3O5S/c1-4-25-11-10-21(17(24)20-16-19-9-12-27-16)13-5-7-14(8-6-13)26-18(2,3)15(22)23/h5-9,12H,4,10-11H2,1-3H3,(H,22,23)(H,19,20,24)
Standard InChI Key: ACRWYPXPOAJWPT-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: 393.47 | Molecular Weight (Monoisotopic): 393.1358 | AlogP: 3.46 | #Rotatable Bonds: 9 |
| Polar Surface Area: 100.99 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.37 | CX Basic pKa: | CX LogP: 2.96 | CX LogD: -0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: -1.62 |
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):