ID: ALA2235245
Chembl Id: CHEMBL2235245
PubChem CID: 76329681
Max Phase: Preclinical
Molecular Formula: C21H22O5
Molecular Weight: 354.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)Oc1ccc(-c2cc(=O)c3c(O)cc(OC(C)C)cc3o2)cc1
Standard InChI: InChI=1S/C21H22O5/c1-12(2)24-15-7-5-14(6-8-15)19-11-18(23)21-17(22)9-16(25-13(3)4)10-20(21)26-19/h5-13,22H,1-4H3
Standard InChI Key: MNLRCTDHXYRFLN-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: 354.40 | Molecular Weight (Monoisotopic): 354.1467 | AlogP: 4.74 | #Rotatable Bonds: 5 |
| 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: 7.36 | CX Basic pKa: ┄ | CX LogP: 4.55 | CX LogD: 4.23 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: 0.51 |
| 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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