ID: ALA5271563
Chembl Id: CHEMBL5271563
Max Phase: Preclinical
Molecular Formula: C16H18O2
Molecular Weight: 242.32
Associated Items:
Canonical SMILES: COC1=CCC2=C3C=C(OC)CC=C3CCC2=C1
Standard InChI: InChI=1S/C16H18O2/c1-17-13-7-8-15-12(9-13)4-3-11-5-6-14(18-2)10-16(11)15/h5,7,9-10H,3-4,6,8H2,1-2H3
Standard InChI Key: XAVMHAAWSLAKAI-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: | 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: 242.32 | Molecular Weight (Monoisotopic): 242.1307 | AlogP: 3.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 18.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.41 | CX LogD: 1.41 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: 1.29 |
| 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):
