ID: ALA5194221
Chembl Id: CHEMBL5194221
PubChem CID: 168286637
Max Phase: Preclinical
Molecular Formula: C20H13ClO5
Molecular Weight: 368.77
Associated Items:
Canonical SMILES: O=C1C=Cc2c3c4c(c(O)ccc4c4ccc(O)c1c24)[C@@H](O)[C@H](Cl)[C@@H]3O
Standard InChI: InChI=1S/C20H13ClO5/c21-18-19(25)15-9-3-6-11(23)16-10(22)4-1-7(13(9)16)8-2-5-12(24)17(14(8)15)20(18)26/h1-6,18-20,22,24-26H/t18-,19-,20-/m1/s1
Standard InChI Key: WMMWIHQSOQIWMG-VAMGGRTRSA-N
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| Natural Product: No | 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: 368.77 | Molecular Weight (Monoisotopic): 368.0452 | AlogP: 3.30 | #Rotatable Bonds: 0 |
| Polar Surface Area: 97.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.53 | CX Basic pKa: | CX LogP: 3.08 | CX LogD: 3.05 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.36 | Np Likeness Score: 1.47 |
| 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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