| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00096554
ID: ALA5308351
Chembl Id: CHEMBL5308351
Max Phase: Preclinical
Molecular Formula: C18H19N3O3S2
Molecular Weight: 389.50
Associated Items:
Names and Identifiers
Canonical SMILES: CN(CC(=O)N1CCc2sccc2C1)S(=O)(=O)Cc1ccccc1C#N
Standard InChI: InChI=1S/C18H19N3O3S2/c1-20(26(23,24)13-16-5-3-2-4-14(16)10-19)12-18(22)21-8-6-17-15(11-21)7-9-25-17/h2-5,7,9H,6,8,11-13H2,1H3
Standard InChI Key: YNKYJNVCLUYESU-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: 389.50 | Molecular Weight (Monoisotopic): 389.0868 | AlogP: 1.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.44 | CX LogD: 1.44 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -2.39 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):