| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00096310
ID: ALA5308348
Chembl Id: CHEMBL5308348
Max Phase: Preclinical
Molecular Formula: C21H18FN3O4S
Molecular Weight: 427.46
Associated Items:
Names and Identifiers
Canonical SMILES: CN(CC(=O)NCc1ccc(-c2ccc(F)cc2)o1)S(=O)(=O)c1ccc(C#N)cc1
Standard InChI: InChI=1S/C21H18FN3O4S/c1-25(30(27,28)19-9-2-15(12-23)3-10-19)14-21(26)24-13-18-8-11-20(29-18)16-4-6-17(22)7-5-16/h2-11H,13-14H2,1H3,(H,24,26)
Standard InChI Key: XGZYYLGISUZBAV-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: 427.46 | Molecular Weight (Monoisotopic): 427.1002 | AlogP: 2.89 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.41 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.15 | CX Basic pKa: ┄ | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -2.15 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):