| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306104
Max Phase: Preclinical
Molecular Formula: C17H25N3O3S
Molecular Weight: 351.47
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCCCC1)N(Cc1cccnc1)C1CCS(=O)(=O)C1
Standard InChI: InChI=1S/C17H25N3O3S/c21-17(19-15-6-2-1-3-7-15)20(12-14-5-4-9-18-11-14)16-8-10-24(22,23)13-16/h4-5,9,11,15-16H,1-3,6-8,10,12-13H2,(H,19,21)
Standard InChI Key: JRTXPIWKRVGOKB-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: 351.47 | Molecular Weight (Monoisotopic): 351.1617 | AlogP: 2.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.81 | CX LogP: 0.39 | CX LogD: 0.39 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.90 | Np Likeness Score: -2.25 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):