| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4167901
Max Phase: Preclinical
Molecular Formula: C22H23NO3
Molecular Weight: 349.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(/C=C2\CN(C)C/C(=C\c3cccc(OC)c3)C2=O)c1
Standard InChI: InChI=1S/C22H23NO3/c1-23-14-18(10-16-6-4-8-20(12-16)25-2)22(24)19(15-23)11-17-7-5-9-21(13-17)26-3/h4-13H,14-15H2,1-3H3/b18-10+,19-11+
Standard InChI Key: UNBGFRDJQOWCBH-XOBNHNQQSA-N
Associated Targets(non-human)
Luciferin 4-monooxygenase 66902 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 349.43 | Molecular Weight (Monoisotopic): 349.1678 | AlogP: 3.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.17 | CX LogP: 3.97 | CX LogD: 3.96 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: -0.33 |
References
| 1. Deck LM, Hunsaker LA, Vander Jagt TA, Whalen LJ, Royer RE, Vander Jagt DL.. (2018) Activation of anti-oxidant Nrf2 signaling by enone analogues of curcumin., 143 [PMID:29223100] [10.1016/j.ejmech.2017.11.048] |
Source
Source(1):