| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00092484
ID: ALA5305770
Chembl Id: CHEMBL5305770
Max Phase: Preclinical
Molecular Formula: C16H28N2O4
Molecular Weight: 312.41
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)(C)OC(=O)N1CC(O)CC1C(=O)NC1CCCCC1
Standard InChI: InChI=1S/C16H28N2O4/c1-16(2,3)22-15(21)18-10-12(19)9-13(18)14(20)17-11-7-5-4-6-8-11/h11-13,19H,4-10H2,1-3H3,(H,17,20)
Standard InChI Key: MSVCGZZVMJWVOF-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: 312.41 | Molecular Weight (Monoisotopic): 312.2049 | AlogP: 1.81 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.25 | CX LogD: 1.25 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -0.68 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):