| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5209265
Max Phase: Preclinical
Molecular Formula: C25H20O3
Molecular Weight: 368.43
Associated Items:
Representations
Canonical SMILES: CC(=O)C1C(=O)C[C@@H]2CC[C@@]13c1c(cccc12)Oc1ccc2ccccc2c13
Standard InChI: InChI=1S/C25H20O3/c1-14(26)22-19(27)13-16-11-12-25(22)23-17-6-3-2-5-15(17)9-10-21(23)28-20-8-4-7-18(16)24(20)25/h2-10,16,22H,11-13H2,1H3/t16-,22?,25+/m0/s1
Standard InChI Key: JYGJLJRMRDMOAB-GKPCJULNSA-N
Associated Targets(Human)
Bel-7402 4577 Activities
HeLa 62764 Activities
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A549 127892 Activities
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MG-63 795 Activities
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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 |
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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: 368.43 | Molecular Weight (Monoisotopic): 368.1412 | AlogP: 5.29 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.05 | CX Basic pKa: | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: 0.73 |
References
| 1. 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(1):