| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3727814
Max Phase: Preclinical
Molecular Formula: C16H12O5
Molecular Weight: 284.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCc1c2ccc(=O)cc-2oc2cc(O)ccc12
Standard InChI: InChI=1S/C16H12O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,17H,5-6H2,(H,19,20)
Standard InChI Key: RFRSCTPKEGYARM-UHFFFAOYSA-N
Associated Targets(Human)
Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 71 Activities
Glucocorticoid receptor 14987 Activities
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Molecule Features
| Natural Product: No | 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: 284.27 | Molecular Weight (Monoisotopic): 284.0685 | AlogP: 2.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.74 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.87 | CX Basic pKa: 2.89 | CX LogP: 1.46 | CX LogD: -2.38 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: 0.85 |
References
| 1. (2010) Compositions and methods for inhibiting g protein signaling, |
| 2. Maia M, Resende DISP, Durães F, Pinto MMM, Sousa E.. (2021) Xanthenes in Medicinal Chemistry - Synthetic strategies and biological activities., 210 [PMID:33310284] [10.1016/j.ejmech.2020.113085] |
Source
Source(2):