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ID: ALA2436928
Max Phase: Preclinical
Molecular Formula: C14H10O6
Molecular Weight: 274.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1O
Standard InChI: InChI=1S/C14H10O6/c1-19-14-8(16)5-10-11(13(14)18)12(17)7-4-6(15)2-3-9(7)20-10/h2-5,15-16,18H,1H3
Standard InChI Key: GLXRAYJUKLGHEP-UHFFFAOYSA-N
Associated Targets(Human)
NCI/ADR-RES 33767 Activities
A549 127892 Activities
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SMMC-7721 5516 Activities
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Associated Targets(non-human)
BV-2 3710 Activities
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Alpha-glucosidase 187 Activities
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Molecule Features
| Natural Product: Yes | 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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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: 274.23 | Molecular Weight (Monoisotopic): 274.0477 | AlogP: 2.07 | #Rotatable Bonds: 1 |
| Polar Surface Area: 100.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.03 | CX Basic pKa: | CX LogP: 2.54 | CX LogD: 2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.59 | Np Likeness Score: 1.56 |
References
| 1. Shi TX, Wang S, Zeng KW, Tu PF, Jiang Y.. (2013) Inhibitory constituents from the aerial parts of Polygala tenuifolia on LPS-induced NO production in BV2 microglia cells., 23 (21): [PMID:24042007] [10.1016/j.bmcl.2013.08.085] |
| 2. Wang Q, Ma C, Ma Y, Li X, Chen Y, Chen J.. (2017) Structure-activity relationships of diverse xanthones against multidrug resistant human tumor cells., 27 (3): [PMID:28065566] [10.1016/j.bmcl.2016.12.045] |
| 3. Santos CMM, Freitas M, Fernandes E.. (2018) A comprehensive review on xanthone derivatives as α-glucosidase inhibitors., 157 [PMID:30282319] [10.1016/j.ejmech.2018.07.073] |
Source
Source(1):