| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1233444
Max Phase: Preclinical
Molecular Formula: C6H6OS
Molecular Weight: 126.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccccc1S
Standard InChI: InChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
Standard InChI Key: VMKYTRPNOVFCGZ-UHFFFAOYSA-N
Associated Targets(non-human)
Arginase-1 70 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: 126.18 | Molecular Weight (Monoisotopic): 126.0139 | AlogP: 1.68 | #Rotatable Bonds: 0 |
| Polar Surface Area: 20.23 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.01 | CX Basic pKa: | CX LogP: 1.76 | CX LogD: 0.64 |
| Aromatic Rings: 1 | Heavy Atoms: 8 | QED Weighted: 0.51 | Np Likeness Score: -0.33 |
References
| 1. Muller, J., Cardey, B., Zedet, A., Desingle, C., Grzybowski, M., Pomper, P., Foley, S., Harakat, D., Ramseyer, C., Girard, C., Pudlo, M.. (2020) Synthesis, evaluation and molecular modelling of piceatannol analogues as arginase inhibitors, 11 (5): [PMID:33479657] [10.1039/d0md00011f] |
Source
Source(1):