| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00093606
ID: ALA5308341
Chembl Id: CHEMBL5308341
Max Phase: Preclinical
Molecular Formula: C19H23N3O
Molecular Weight: 309.41
Associated Items:
Names and Identifiers
Canonical SMILES: Cn1nc2c(c1C(=O)NC1CCCCC1)CCc1ccccc1-2
Standard InChI: InChI=1S/C19H23N3O/c1-22-18(19(23)20-14-8-3-2-4-9-14)16-12-11-13-7-5-6-10-15(13)17(16)21-22/h5-7,10,14H,2-4,8-9,11-12H2,1H3,(H,20,23)
Standard InChI Key: MOEDSHNVNJBFDZ-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: 309.41 | Molecular Weight (Monoisotopic): 309.1841 | AlogP: 3.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.15 | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.93 | Np Likeness Score: -0.93 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):