| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00094315
ID: ALA5308357
Chembl Id: CHEMBL5308357
Max Phase: Preclinical
Molecular Formula: C16H22N2O3S
Molecular Weight: 322.43
Associated Items:
Names and Identifiers
Canonical SMILES: NC(=O)c1ccc(S(=O)(=O)N2CCCC3CCCCC32)cc1
Standard InChI: InChI=1S/C16H22N2O3S/c17-16(19)13-7-9-14(10-8-13)22(20,21)18-11-3-5-12-4-1-2-6-15(12)18/h7-10,12,15H,1-6,11H2,(H2,17,19)
Standard InChI Key: VLAPPWUVDNEMMR-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: 322.43 | Molecular Weight (Monoisotopic): 322.1351 | AlogP: 2.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.47 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.53 | CX Basic pKa: ┄ | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.93 | Np Likeness Score: -1.25 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):