| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00092074
ID: ALA5308346
Chembl Id: CHEMBL5308346
Max Phase: Preclinical
Molecular Formula: C19H18N2O4
Molecular Weight: 338.36
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccccc2)C1
Standard InChI: InChI=1S/C19H18N2O4/c22-18-9-14(11-21(18)15-4-2-1-3-5-15)19(23)20-10-13-6-7-16-17(8-13)25-12-24-16/h1-8,14H,9-12H2,(H,20,23)
Standard InChI Key: MGNJLVIOCORBEG-UHFFFAOYSA-N
Alternative Forms
Associated Targets(non-human)
Aminopeptidase (3328 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Calculated Properties
| Molecular Weight: 338.36 | Molecular Weight (Monoisotopic): 338.1267 | AlogP: 2.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.45 | CX LogD: 1.45 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.93 | Np Likeness Score: -1.45 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):