| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00095975
ID: ALA5308343
Chembl Id: CHEMBL5308343
Max Phase: Preclinical
Molecular Formula: C15H23NO4S2
Molecular Weight: 345.49
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(S(=O)(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc1
Standard InChI: InChI=1S/C15H23NO4S2/c1-12(2)10-16(14-8-9-21(17,18)11-14)22(19,20)15-6-4-13(3)5-7-15/h4-7,12,14H,8-11H2,1-3H3
Standard InChI Key: QQAOFWKITVYVBT-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: 345.49 | Molecular Weight (Monoisotopic): 345.1069 | AlogP: 1.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.52 | Molecular Species: ┄ | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.56 | CX LogD: 1.56 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -2.12 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):