| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191254
Max Phase: Preclinical
Molecular Formula: C19H20N2O3
Molecular Weight: 324.38
Associated Items:
Representations
Canonical SMILES: CCOc1cccc2c1N[C@@H](c1ccc(C(=O)O)[nH]1)[C@H]1CC=C[C@@H]21
Standard InChI: InChI=1S/C19H20N2O3/c1-2-24-16-8-4-7-13-11-5-3-6-12(11)17(21-18(13)16)14-9-10-15(20-14)19(22)23/h3-5,7-12,17,20-21H,2,6H2,1H3,(H,22,23)/t11-,12+,17-/m1/s1
Standard InChI Key: YEXLLRYAYUEABM-BWACUDIHSA-N
Associated Targets(Human)
JAR 316 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 |
|---|
Properties
| Molecular Weight: 324.38 | Molecular Weight (Monoisotopic): 324.1474 | AlogP: 3.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.35 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.71 | CX Basic pKa: 2.90 | CX LogP: 2.37 | CX LogD: -0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -0.31 |
References
| 1. Goebel GL, Hohnen L, Borgelt L, Hommen P, Qiu X, Lightfoot H, Wu P.. (2022) Small molecules with tetrahydroquinoline-containing Povarov scaffolds as inhibitors disrupting the Protein-RNA interaction of LIN28-let-7., 228 [PMID:34883291] [10.1016/j.ejmech.2021.114014] |
Source
Source(1):