| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4781582
Max Phase: Preclinical
Molecular Formula: C15H17NO3
Molecular Weight: 259.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNCc2ccc(O)c(O)c2)cc1
Standard InChI: InChI=1S/C15H17NO3/c1-19-13-5-2-11(3-6-13)9-16-10-12-4-7-14(17)15(18)8-12/h2-8,16-18H,9-10H2,1H3
Standard InChI Key: DAFXOFARHHTZLD-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: 259.31 | Molecular Weight (Monoisotopic): 259.1208 | AlogP: 2.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.28 | CX Basic pKa: 7.91 | CX LogP: 2.26 | CX LogD: 1.84 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.72 | Np Likeness Score: -0.12 |
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):