ID: ALA2235247
Chembl Id: CHEMBL2235247
Cas Number: 2035-05-4
PubChem CID: 5481647
Max Phase: Preclinical
Molecular Formula: C17H14O5
Molecular Weight: 298.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1OC
Standard InChI: InChI=1S/C17H14O5/c1-20-16-12(19)9-14-15(17(16)21-2)11(18)8-13(22-14)10-6-4-3-5-7-10/h3-9,19H,1-2H3
Standard InChI Key: QMQAOYFHVBKQCG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
| 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: 298.29 | Molecular Weight (Monoisotopic): 298.0841 | AlogP: 3.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.09 | CX Basic pKa: ┄ | CX LogP: 2.35 | CX LogD: 1.87 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: 1.26 |
| 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] |
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