| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798533
Max Phase: Preclinical
Molecular Formula: C15H17NO2
Molecular Weight: 243.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1ccc(CNCCc2ccccc2)cc1O
Standard InChI: InChI=1S/C15H17NO2/c17-14-7-6-13(10-15(14)18)11-16-9-8-12-4-2-1-3-5-12/h1-7,10,16-18H,8-9,11H2
Standard InChI Key: LHNBVCJQSORVBZ-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: 243.31 | Molecular Weight (Monoisotopic): 243.1259 | AlogP: 2.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.49 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.60 | CX Basic pKa: 8.72 | CX LogP: 2.38 | CX LogD: 1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.56 | Np Likeness Score: -0.04 |
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):