| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4162370
Max Phase: Preclinical
Molecular Formula: C21H18O5
Molecular Weight: 350.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1ccc(/C=C/C(=O)/C=C/c2ccc(OC(C)=O)cc2)cc1
Standard InChI: InChI=1S/C21H18O5/c1-15(22)25-20-11-5-17(6-12-20)3-9-19(24)10-4-18-7-13-21(14-8-18)26-16(2)23/h3-14H,1-2H3/b9-3+,10-4+
Standard InChI Key: JWPNGCSWZMKZRJ-LQIBPGRFSA-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: 350.37 | Molecular Weight (Monoisotopic): 350.1154 | AlogP: 3.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.45 | Np Likeness Score: 0.31 |
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):