| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3126570
Max Phase: Preclinical
Molecular Formula: C27H26FN3O4S
Molecular Weight: 507.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(C)(C)Oc1ccc(N(Cc2cccc(F)c2)C(=O)Nc2nc3ccccc3s2)cc1
Standard InChI: InChI=1S/C27H26FN3O4S/c1-4-34-24(32)27(2,3)35-21-14-12-20(13-15-21)31(17-18-8-7-9-19(28)16-18)26(33)30-25-29-22-10-5-6-11-23(22)36-25/h5-16H,4,17H2,1-3H3,(H,29,30,33)
Standard InChI Key: PVHDDQFZMFEYHK-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: 507.59 | Molecular Weight (Monoisotopic): 507.1628 | AlogP: 6.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 80.76 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.25 | CX Basic pKa: | CX LogP: 6.50 | CX LogD: 6.14 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -1.99 |
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):