| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876935
Max Phase: Preclinical
Molecular Formula: C26H28O6
Molecular Weight: 436.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(OC(=O)C3CCC3)cc1)CCC(C)(C)O2
Standard InChI: InChI=1S/C26H28O6/c1-26(2)14-13-19-21(32-26)15-22(30-3)23(24(19)28)20(27)12-9-16-7-10-18(11-8-16)31-25(29)17-5-4-6-17/h7-12,15,17,28H,4-6,13-14H2,1-3H3/b12-9+
Standard InChI Key: GUJRDYMPQRHRFA-FMIVXFBMSA-N
Associated Targets(Human)
Nuclear factor NF-kappa-B complex 2307 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 436.50 | Molecular Weight (Monoisotopic): 436.1886 | AlogP: 5.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.48 | CX Basic pKa: | CX LogP: 5.93 | CX LogD: 5.67 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: 0.82 |
References
| 1. Ajiaikebaier D, Li Z, Lin T, Sun X, Wang B, Li J.. (2021) Synthesis of pyranochalcone derivatives and their inhibitory effect on NF-κB activation., 42 [PMID:33862226] [10.1016/j.bmcl.2021.128042] |
Source
Source(1):