| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA86593
Max Phase: Preclinical
Molecular Formula: C9H10ClN3O2S
Molecular Weight: 259.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C/N=C(\S)Nc1ccc(Cl)cn1
Standard InChI: InChI=1S/C9H10ClN3O2S/c1-15-8(14)5-12-9(16)13-7-3-2-6(10)4-11-7/h2-4H,5H2,1H3,(H2,11,12,13,16)
Standard InChI Key: RSYPKBDXZUEOCK-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: 259.72 | Molecular Weight (Monoisotopic): 259.0182 | AlogP: 1.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.58 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.40 | CX Basic pKa: 2.51 | CX LogP: 2.04 | CX LogD: 1.23 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.37 | Np Likeness Score: -1.40 |
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):