ID: ALA5283439
Chembl Id: CHEMBL5283439
Max Phase: Preclinical
Molecular Formula: C17H16O4
Molecular Weight: 284.31
Associated Items:
Canonical SMILES: COc1cc2c(c(O)c1C)CCc1c-2ccc(O)c1C=O
Standard InChI: InChI=1S/C17H16O4/c1-9-16(21-2)7-13-10-5-6-15(19)14(8-18)11(10)3-4-12(13)17(9)20/h5-8,19-20H,3-4H2,1-2H3
Standard InChI Key: JLLKOCCGESYTJW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: | 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: 284.31 | Molecular Weight (Monoisotopic): 284.1049 | AlogP: 2.99 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.35 | CX Basic pKa: ┄ | CX LogP: 4.29 | CX LogD: 4.25 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.83 | Np Likeness Score: 1.32 |
| 1. Tóth B, Hohmann J, Vasas A.. (2018) Phenanthrenes: A Promising Group of Plant Secondary Metabolites., 81 (3.0): [PMID:29280630] [10.1021/acs.jnatprod.7b00619] |
Source(1):
