| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00098207
ID: ALA5305805
Chembl Id: CHEMBL5305805
Max Phase: Preclinical
Molecular Formula: C20H20N2O3
Molecular Weight: 336.39
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cccc2c(Nc3ccc(OC(C)C)cc3)c(C(=O)O)cnc12
Standard InChI: InChI=1S/C20H20N2O3/c1-12(2)25-15-9-7-14(8-10-15)22-19-16-6-4-5-13(3)18(16)21-11-17(19)20(23)24/h4-12H,1-3H3,(H,21,22)(H,23,24)
Standard InChI Key: UUVXQHWBLJXYHR-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: 336.39 | Molecular Weight (Monoisotopic): 336.1474 | AlogP: 4.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.45 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.26 | CX Basic pKa: 7.32 | CX LogP: 4.09 | CX LogD: 3.76 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.16 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):