| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788184
Max Phase: Preclinical
Molecular Formula: C14H19NO6
Molecular Weight: 297.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(NCc1ccc(O)c(O)c1)C(=O)OCC
Standard InChI: InChI=1S/C14H19NO6/c1-3-20-13(18)12(14(19)21-4-2)15-8-9-5-6-10(16)11(17)7-9/h5-7,12,15-17H,3-4,8H2,1-2H3
Standard InChI Key: CMHYBZSDARAHLP-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: 297.31 | Molecular Weight (Monoisotopic): 297.1212 | AlogP: 0.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.25 | CX Basic pKa: 1.46 | CX LogP: 1.40 | CX LogD: 1.40 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.39 | Np Likeness Score: 0.02 |
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):