| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306102
Max Phase: Preclinical
Molecular Formula: C21H23FN6O3
Molecular Weight: 426.45
Associated Items:
Representations
Canonical SMILES: Cn1nccc1C(=O)NC(Cc1cc(O)nc(N2CCOCC2)n1)c1ccc(F)cc1
Standard InChI: InChI=1S/C21H23FN6O3/c1-27-18(6-7-23-27)20(30)25-17(14-2-4-15(22)5-3-14)12-16-13-19(29)26-21(24-16)28-8-10-31-11-9-28/h2-7,13,17H,8-12H2,1H3,(H,25,30)(H,24,26,29)
Standard InChI Key: PSQZLUWPVOEVON-UHFFFAOYSA-N
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 |
|---|
Properties
| Molecular Weight: 426.45 | Molecular Weight (Monoisotopic): 426.1816 | AlogP: 1.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.40 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.15 | CX Basic pKa: 1.92 | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: -2.01 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):