| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306107
Max Phase: Preclinical
Molecular Formula: C21H23N3O3S
Molecular Weight: 397.50
Associated Items:
Representations
Canonical SMILES: CN1CCC2(CC1)CC(NS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1O2
Standard InChI: InChI=1S/C21H23N3O3S/c1-24-12-10-21(11-13-24)14-19(18-4-2-3-5-20(18)27-21)23-28(25,26)17-8-6-16(15-22)7-9-17/h2-9,19,23H,10-14H2,1H3
Standard InChI Key: FPNFIXUJADRIMK-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: 397.50 | Molecular Weight (Monoisotopic): 397.1460 | AlogP: 2.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.43 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.98 | CX Basic pKa: 8.56 | CX LogP: 1.95 | CX LogD: 0.92 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.86 | Np Likeness Score: -1.09 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):