| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA86740
Max Phase: Preclinical
Molecular Formula: C7H9N5S
Molecular Weight: 195.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)/N=C(\S)Nc1ccccn1
Standard InChI: InChI=1S/C7H9N5S/c8-6(9)12-7(13)11-5-3-1-2-4-10-5/h1-4H,(H5,8,9,10,11,12,13)
Standard InChI Key: AHBUIBGELQDDKY-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: 195.25 | Molecular Weight (Monoisotopic): 195.0579 | AlogP: 0.67 | #Rotatable Bonds: 1 |
| Polar Surface Area: 87.15 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.35 | CX Basic pKa: 15.00 | CX LogP: 1.57 | CX LogD: 1.57 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.30 | Np Likeness Score: -1.31 |
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):