| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2235235
Max Phase: Preclinical
Molecular Formula: C19H16O7
Molecular Weight: 356.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(=O)cc(-c3ccccc3OC(C)=O)oc2c1OC
Standard InChI: InChI=1S/C19H16O7/c1-10(20)25-14-7-5-4-6-11(14)15-8-12(21)17-13(22)9-16(23-2)18(24-3)19(17)26-15/h4-9,22H,1-3H3
Standard InChI Key: YHAOIBQNQISMJX-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: 356.33 | Molecular Weight (Monoisotopic): 356.0896 | AlogP: 3.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.88 | CX Basic pKa: | CX LogP: 2.61 | CX LogD: 2.48 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: 1.15 |
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):