ID: ALA2235241
Chembl Id: CHEMBL2235241
PubChem CID: 15108682
Max Phase: Preclinical
Molecular Formula: C21H22O6
Molecular Weight: 370.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)Oc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1OC(C)C
Standard InChI: InChI=1S/C21H22O6/c1-11(2)25-17-6-5-13(7-19(17)26-12(3)4)18-10-16(24)21-15(23)8-14(22)9-20(21)27-18/h5-12,22-23H,1-4H3
Standard InChI Key: KCZHABPFAWDVHB-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: 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: 370.40 | Molecular Weight (Monoisotopic): 370.1416 | AlogP: 4.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.58 | CX Basic pKa: ┄ | CX LogP: 4.24 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: 0.68 |
| 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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