| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306116
Max Phase: Preclinical
Molecular Formula: C15H21BrN2O3S
Molecular Weight: 389.31
Associated Items:
Representations
Canonical SMILES: CC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
Standard InChI: InChI=1S/C15H21BrN2O3S/c1-12(2)11-15(19)17-7-9-18(10-8-17)22(20,21)14-5-3-13(16)4-6-14/h3-6,12H,7-11H2,1-2H3
Standard InChI Key: OJVIAHORNOJSOC-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: 389.31 | Molecular Weight (Monoisotopic): 388.0456 | AlogP: 2.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -1.78 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):