| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3126558
Max Phase: Preclinical
Molecular Formula: C19H19N3O5S
Molecular Weight: 401.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(Oc1ccc(N(Cc2ccco2)C(=O)Nc2nccs2)cc1)C(=O)O
Standard InChI: InChI=1S/C19H19N3O5S/c1-19(2,16(23)24)27-14-7-5-13(6-8-14)22(12-15-4-3-10-26-15)18(25)21-17-20-9-11-28-17/h3-11H,12H2,1-2H3,(H,23,24)(H,20,21,25)
Standard InChI Key: FMLICZPKMWFYJX-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: 401.44 | Molecular Weight (Monoisotopic): 401.1045 | AlogP: 4.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.90 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.27 | CX Basic pKa: | CX LogP: 3.43 | CX LogD: -0.34 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -1.78 |
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):