| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00095814
ID: ALA5307213
Chembl Id: CHEMBL5307213
Max Phase: Preclinical
Molecular Formula: C18H21N3O
Molecular Weight: 295.39
Associated Items:
Names and Identifiers
Canonical SMILES: CN(CCc1ccccn1)CC(=O)N1CCc2ccccc21
Standard InChI: InChI=1S/C18H21N3O/c1-20(12-10-16-7-4-5-11-19-16)14-18(22)21-13-9-15-6-2-3-8-17(15)21/h2-8,11H,9-10,12-14H2,1H3
Standard InChI Key: DCLUXTAIICXQEY-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: 295.39 | Molecular Weight (Monoisotopic): 295.1685 | AlogP: 2.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 36.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.99 | CX LogP: 1.83 | CX LogD: 1.69 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -1.94 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):