| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00096547
ID: ALA5308347
Chembl Id: CHEMBL5308347
Max Phase: Preclinical
Molecular Formula: C13H17NO5S
Molecular Weight: 299.35
Associated Items:
Names and Identifiers
Canonical SMILES: CCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCOCC1
Standard InChI: InChI=1S/C13H17NO5S/c1-2-10-3-4-11(13(15)16)9-12(10)20(17,18)14-5-7-19-8-6-14/h3-4,9H,2,5-8H2,1H3,(H,15,16)
Standard InChI Key: CMDMTXRBPVOHIL-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: 299.35 | Molecular Weight (Monoisotopic): 299.0827 | AlogP: 0.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.91 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.96 | CX Basic pKa: ┄ | CX LogP: 1.42 | CX LogD: -1.76 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.90 | Np Likeness Score: -1.64 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):