| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5274547
Max Phase: Preclinical
Molecular Formula: C23H14O2
Molecular Weight: 322.36
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2c3ccccc3cc3ccccc23)Oc2ccccc21
Standard InChI: InChI=1S/C23H14O2/c24-23-19-11-5-6-12-21(19)25-22(23)14-20-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)20/h1-14H/b22-14-
Standard InChI Key: VQRMJHVCEPSKGB-HMAPJEAMSA-N
Associated Targets(Human)
Monoamine oxidase A 11911 Activities
Monoamine oxidase B 8835 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: 322.36 | Molecular Weight (Monoisotopic): 322.0994 | AlogP: 5.61 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.34 | Np Likeness Score: -0.23 |
References
| 1. Lazinski LM, Royal G, Robin M, Maresca M, Haudecoeur R.. (2022) Bioactive Aurones, Indanones, and Other Hemiindigoid Scaffolds: Medicinal Chemistry and Photopharmacology Perspectives., 65 (19.0): [PMID:36126323] [10.1021/acs.jmedchem.2c01150] |
Source
Source(1):