| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2235248
Max Phase: Preclinical
Molecular Formula: C21H22O7
Molecular Weight: 386.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1ccc(-c2cc(=O)c3c(O)c(O)c(OC(C)C)c(O)c3o2)cc1
Standard InChI: InChI=1S/C21H22O7/c1-10(2)26-13-7-5-12(6-8-13)15-9-14(22)16-17(23)18(24)21(27-11(3)4)19(25)20(16)28-15/h5-11,23-25H,1-4H3
Standard InChI Key: BEJBNZWSWFRJGC-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: 386.40 | Molecular Weight (Monoisotopic): 386.1366 | AlogP: 4.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.36 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.10 | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 3.86 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.45 | Np Likeness Score: 0.73 |
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):