| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5191907
Max Phase: Preclinical
Molecular Formula: C23H21ClO9S
Molecular Weight: 508.93
Associated Items:
Representations
Canonical SMILES: O=C1C[C@H](SCC(O)C(=O)O)[C@@]2(O)c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@H]2[C@@H](Cl)[C@H](O)[C@@H]3O
Standard InChI: InChI=1S/C23H21ClO9S/c24-19-18-14-7(1-3-10(26)16(14)20(29)21(19)30)8-2-4-9(25)15-11(27)5-13(23(18,33)17(8)15)34-6-12(28)22(31)32/h1-4,12-13,18-21,25-26,28-30,33H,5-6H2,(H,31,32)/t12?,13-,18+,19+,20+,21-,23+/m0/s1
Standard InChI Key: UAOZPKPVEKFJDE-ONJQEPPLSA-N
Associated Targets(Human)
P3HR-1 52 Activities
Associated Targets(non-human)
Human gammaherpesvirus 4 1538 Activities
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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 |
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Properties
| Molecular Weight: 508.93 | Molecular Weight (Monoisotopic): 508.0595 | AlogP: 1.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 175.75 | Molecular Species: ACID | HBA: 9 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.33 | CX Basic pKa: | CX LogP: 0.86 | CX LogD: -2.59 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: 1.56 |
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):