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ID: ALA4471556
Max Phase: Preclinical
Molecular Formula: C16H12O4
Molecular Weight: 268.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc3cccc(O)c3c(=O)o2)cc1
Standard InChI: InChI=1S/C16H12O4/c1-19-12-7-5-10(6-8-12)14-9-11-3-2-4-13(17)15(11)16(18)20-14/h2-9,17H,1H3
Standard InChI Key: WNINQHXDGNYGBX-UHFFFAOYSA-N
Associated Targets(Human)
Neurotrophic tyrosine kinase receptor type 2 3279 Activities
Nerve growth factor receptor Trk-A 7922 Activities
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Associated Targets(non-human)
BDNF/NT-3 growth factors receptor 17 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 268.27 | Molecular Weight (Monoisotopic): 268.0736 | AlogP: 3.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.05 | CX Basic pKa: | CX LogP: 3.54 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: 0.67 |
References
| 1. Sudarshan K, Boda AK, Dogra S, Bose I, Yadav PN, Aidhen IS.. (2019) Discovery of an isocoumarin analogue that modulates neuronal functions via neurotrophin receptor TrkB., 29 (4): [PMID:30600206] [10.1016/j.bmcl.2018.12.057] |
Source
Source(1):