| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4756480
Max Phase: Preclinical
Molecular Formula: C14H13NO5
Molecular Weight: 275.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(NCc2ccc(O)c(O)c2)ccc1O
Standard InChI: InChI=1S/C14H13NO5/c16-11-4-2-9(6-10(11)14(19)20)15-7-8-1-3-12(17)13(18)5-8/h1-6,15-18H,7H2,(H,19,20)
Standard InChI Key: RCOZBGARCAQUEX-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: 275.26 | Molecular Weight (Monoisotopic): 275.0794 | AlogP: 2.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.02 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.54 | CX Basic pKa: 5.83 | CX LogP: 0.86 | CX LogD: -0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.43 | Np Likeness Score: -0.26 |
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):