| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4748612
Max Phase: Preclinical
Molecular Formula: C14H13Cl2NO2
Molecular Weight: 298.17
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1ccc(CNCc2cc(Cl)cc(Cl)c2)cc1O
Standard InChI: InChI=1S/C14H13Cl2NO2/c15-11-3-10(4-12(16)6-11)8-17-7-9-1-2-13(18)14(19)5-9/h1-6,17-19H,7-8H2
Standard InChI Key: GTYZSYYMBSGGJH-UHFFFAOYSA-N
Associated Targets(non-human)
Arginase-1 70 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 298.17 | Molecular Weight (Monoisotopic): 297.0323 | AlogP: 3.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.27 | CX Basic pKa: 7.67 | CX LogP: 3.66 | CX LogD: 3.39 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: -0.51 |
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):