| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00092142
ID: ALA5308352
Chembl Id: CHEMBL5308352
Max Phase: Preclinical
Molecular Formula: C20H25N3O3
Molecular Weight: 355.44
Associated Items:
Names and Identifiers
Canonical SMILES: COc1nc(C)c(CC(=O)NC(C)c2ccc3c(c2)CCC3)c(OC)n1
Standard InChI: InChI=1S/C20H25N3O3/c1-12(15-9-8-14-6-5-7-16(14)10-15)21-18(24)11-17-13(2)22-20(26-4)23-19(17)25-3/h8-10,12H,5-7,11H2,1-4H3,(H,21,24)
Standard InChI Key: VBFYONSUUNXLJC-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: 355.44 | Molecular Weight (Monoisotopic): 355.1896 | AlogP: 2.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.34 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.94 | CX Basic pKa: 3.91 | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.86 | Np Likeness Score: -1.25 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):