| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4170453
Max Phase: Preclinical
Molecular Formula: C16H12O3
Molecular Weight: 252.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(C(=O)/C=C/c2ccccc2)cc1
Standard InChI: InChI=1S/C16H12O3/c17-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)16(18)19/h1-11H,(H,18,19)/b11-6+
Standard InChI Key: XXFQFMHIIWSQAL-IZZDOVSWSA-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: 252.27 | Molecular Weight (Monoisotopic): 252.0786 | AlogP: 3.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.77 | CX Basic pKa: | CX LogP: 3.55 | CX LogD: 0.27 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: 0.04 |
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):