ID: ALA4163984
Chembl Id: CHEMBL4163984
PubChem CID: 145958290
Max Phase: Preclinical
Molecular Formula: C17H18O3
Molecular Weight: 270.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1cc(=O)oc2c1cc(CC)c1occ(C)c12
Standard InChI: InChI=1S/C17H18O3/c1-4-6-12-8-14(18)20-17-13(12)7-11(5-2)16-15(17)10(3)9-19-16/h7-9H,4-6H2,1-3H3
Standard InChI Key: LYJOGPAYKPGPSQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 270.33 | Molecular Weight (Monoisotopic): 270.1256 | AlogP: 4.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: 0.44 |
| 1. Marzaro G, Lampronti I, D'Aversa E, Sacchetti G, Miolo G, Vaccarin C, Cabrini G, Dechecchi MC, Gambari R, Chilin A.. (2018) Design, synthesis and biological evaluation of novel trimethylangelicin analogues targeting nuclear factor kB (NF-kB)., 151 [PMID:29627723] [10.1016/j.ejmech.2018.03.080] |
| 2. Carbone A, Montalbano A, Spanò V, Musante I, Galietta LJV, Barraja P.. (2019) Furocoumarins as multi-target agents in the treatment of cystic fibrosis., 180 [PMID:31319264] [10.1016/j.ejmech.2019.07.025] |
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