| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196087
Max Phase: Preclinical
Molecular Formula: C20H17ClO6
Molecular Weight: 388.80
Associated Items:
Representations
Canonical SMILES: O=C1C[C@H](O)[C@H]2c3ccc(O)c4c3[C@H](c3ccc(O)c1c32)[C@@H](O)[C@@H](Cl)[C@@H]4O
Standard InChI: InChI=1S/C20H17ClO6/c21-18-19(26)15-7-2-3-8(22)16-11(25)5-10(24)12(13(7)16)6-1-4-9(23)17(14(6)15)20(18)27/h1-4,10,12,15,18-20,22-24,26-27H,5H2/t10-,12+,15-,18+,19+,20+/m0/s1
Standard InChI Key: MXVQKWBIRSAIME-BYXIAFRXSA-N
Associated Targets(Human)
P3HR-1 52 Activities
Associated Targets(non-human)
Human gammaherpesvirus 4 1538 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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BV-2 3710 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 388.80 | Molecular Weight (Monoisotopic): 388.0714 | AlogP: 1.64 | #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: 8.61 | CX Basic pKa: | CX LogP: 1.54 | CX LogD: 1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: 1.62 |
References
| 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] |
Source
Source(1):