| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA87742
Max Phase: Preclinical
Molecular Formula: C11H15N3O2S
Molecular Weight: 253.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CC/N=C(\S)Nc1ccccn1
Standard InChI: InChI=1S/C11H15N3O2S/c1-2-16-10(15)6-8-13-11(17)14-9-5-3-4-7-12-9/h3-5,7H,2,6,8H2,1H3,(H2,12,13,14,17)
Standard InChI Key: VEQFLHAIDMDMFL-UHFFFAOYSA-N
Associated Targets(non-human)
Glucose-6-phosphatase 38 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: 253.33 | Molecular Weight (Monoisotopic): 253.0885 | AlogP: 1.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.78 | CX Basic pKa: 4.51 | CX LogP: 2.03 | CX LogD: 1.43 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.36 | Np Likeness Score: -1.13 |
References
| 1. Farhanullah, Sil D, Tripathi BK, Srivastava AK, Ram VJ.. (2004) Synthesis and glucose-6-phosphatase inhibitory activity of (thiouriedo)alkanoic acid esters., 14 (10): [PMID:15109654] [10.1016/j.bmcl.2004.02.079] |
Source
Source(1):