| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00092480
ID: ALA5308345
Chembl Id: CHEMBL5308345
Max Phase: Preclinical
Molecular Formula: C17H23NO3
Molecular Weight: 289.38
Associated Items:
Names and Identifiers
Canonical SMILES: CCc1ccc(CNC(=O)C2CCCCC2C(=O)O)cc1
Standard InChI: InChI=1S/C17H23NO3/c1-2-12-7-9-13(10-8-12)11-18-16(19)14-5-3-4-6-15(14)17(20)21/h7-10,14-15H,2-6,11H2,1H3,(H,18,19)(H,20,21)
Standard InChI Key: ORQKMANGLIADRO-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: 289.38 | Molecular Weight (Monoisotopic): 289.1678 | AlogP: 2.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.49 | CX Basic pKa: ┄ | CX LogP: 3.21 | CX LogD: 0.39 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.88 | Np Likeness Score: -0.69 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):