| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793535
Max Phase: Preclinical
Molecular Formula: C10H16N2O2
Molecular Weight: 196.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCCNCc1ccc(O)c(O)c1
Standard InChI: InChI=1S/C10H16N2O2/c11-4-1-5-12-7-8-2-3-9(13)10(14)6-8/h2-3,6,12-14H,1,4-5,7,11H2
Standard InChI Key: ZPRLULFPPKCICO-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: 196.25 | Molecular Weight (Monoisotopic): 196.1212 | AlogP: 0.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.51 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.01 | CX Basic pKa: 9.16 | CX LogP: -0.70 | CX LogD: -2.46 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.41 | Np Likeness Score: 0.36 |
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):