| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197004
Max Phase: Preclinical
Molecular Formula: C23H23NO4
Molecular Weight: 377.44
Associated Items:
Representations
Canonical SMILES: CCOc1cccc2c1N(C(C)=O)[C@@H](c1cccc(C(=O)O)c1)[C@H]1CC=C[C@@H]21
Standard InChI: InChI=1S/C23H23NO4/c1-3-28-20-12-6-11-19-17-9-5-10-18(17)21(24(14(2)25)22(19)20)15-7-4-8-16(13-15)23(26)27/h4-9,11-13,17-18,21H,3,10H2,1-2H3,(H,26,27)/t17-,18+,21+/m1/s1
Standard InChI Key: KZHKKFPHDWPLFI-LQWHRVPQSA-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: 377.44 | Molecular Weight (Monoisotopic): 377.1627 | AlogP: 4.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.84 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.03 | CX Basic pKa: | CX LogP: 3.47 | CX LogD: 0.33 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: -0.11 |
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):