| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2235237
Max Phase: Preclinical
Molecular Formula: C21H22O4
Molecular Weight: 338.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1cc(OC(C)C)c2c(=O)cc(-c3ccccc3)oc2c1
Standard InChI: InChI=1S/C21H22O4/c1-13(2)23-16-10-19(24-14(3)4)21-17(22)12-18(25-20(21)11-16)15-8-6-5-7-9-15/h5-14H,1-4H3
Standard InChI Key: YZBUGXXNJUPERV-UHFFFAOYSA-N
Associated Targets(non-human)
Avian myoblastosis virus polyprotein II 68 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: 338.40 | Molecular Weight (Monoisotopic): 338.1518 | AlogP: 5.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: 0.25 |
References
| 1. Phosrithong N, Samee W, Ungwitayatorn J. (2012) 3D-QSAR studies of natural flavonoid compounds as reverse transcriptase inhibitors, 21 (5): [10.1007/s00044-011-9570-z] |
Source
Source(1):