ID: ALA5195085
Chembl Id: CHEMBL5195085
PubChem CID: 168287578
Max Phase: Preclinical
Molecular Formula: C20H14O6
Molecular Weight: 350.33
Associated Items:
Canonical SMILES: O=C1C=Cc2c3c4c(c(O)ccc4c4ccc(O)c1c24)[C@@H](O)[C@H](O)[C@@H]3O
Standard InChI: InChI=1S/C20H14O6/c21-10-4-1-7-8-2-5-12(23)17-14(8)15(18(24)20(26)19(17)25)9-3-6-11(22)16(10)13(7)9/h1-6,18-21,23-26H/t18-,19-,20-/m1/s1
Standard InChI Key: LYFFSXMYKSNTOT-VAMGGRTRSA-N
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| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 350.33 | Molecular Weight (Monoisotopic): 350.0790 | AlogP: 2.06 | #Rotatable Bonds: 0 |
| Polar Surface Area: 118.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.53 | CX Basic pKa: | CX LogP: 1.72 | CX LogD: 1.69 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: 1.69 |
| 1. Chang CH, Lee YC, Hsiao G, Chang LK, Chi WC, Cheng YC, Huang SJ, Wang TC, Lu YS, Lee TH.. (2022) Anti-Epstein-Barr Viral Agents from the Medicinal Herb-Derived Fungus Alternaria alstroemeriae Km2286., 85 (11.0): [PMID:36346918] [10.1021/acs.jnatprod.2c00783] |
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