ID: ALA2235244
Chembl Id: CHEMBL2235244
Cas Number: 3542-63-0
PubChem CID: 15108688
Max Phase: Preclinical
Molecular Formula: C22H16O5
Molecular Weight: 360.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1cc(-c2ccccc2)oc2c(O)c(OCc3ccccc3)cc(O)c12
Standard InChI: InChI=1S/C22H16O5/c23-16-11-18(15-9-5-2-6-10-15)27-22-20(16)17(24)12-19(21(22)25)26-13-14-7-3-1-4-8-14/h1-12,24-25H,13H2
Standard InChI Key: OQHAZMRRNANBMN-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: 360.37 | Molecular Weight (Monoisotopic): 360.0998 | AlogP: 4.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.88 | CX Basic pKa: ┄ | CX LogP: 4.58 | CX LogD: 4.45 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: 0.89 |
| 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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