| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4172855
Max Phase: Preclinical
Molecular Formula: C28H30O6
Molecular Weight: 462.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CCC(=O)C(Cc2ccccc2)C(=O)CCc2ccc(O)c(OC)c2)ccc1O
Standard InChI: InChI=1S/C28H30O6/c1-33-27-17-20(10-14-25(27)31)8-12-23(29)22(16-19-6-4-3-5-7-19)24(30)13-9-21-11-15-26(32)28(18-21)34-2/h3-7,10-11,14-15,17-18,22,31-32H,8-9,12-13,16H2,1-2H3
Standard InChI Key: WNFBWHSCBKXDQC-UHFFFAOYSA-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: 462.54 | Molecular Weight (Monoisotopic): 462.2042 | AlogP: 4.68 | #Rotatable Bonds: 12 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.64 | CX Basic pKa: | CX LogP: 6.08 | CX LogD: 6.08 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.38 | 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):