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ID: ALA5282401
Max Phase: Preclinical
Molecular Formula: C18H17NO5
Molecular Weight: 327.34
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/C=C/c1ccc(O)cc1)NCCc1cc(O)cc(=O)o1
Standard InChI: InChI=1S/C18H17NO5/c20-14-7-5-13(6-8-14)3-1-2-4-17(22)19-10-9-16-11-15(21)12-18(23)24-16/h1-8,11-12,20-21H,9-10H2,(H,19,22)/b3-1+,4-2+
Standard InChI Key: WDDXZETYSGHOSC-ZPUQHVIOSA-N
Associated Targets(non-human)
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: 327.34 | Molecular Weight (Monoisotopic): 327.1107 | AlogP: 1.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.60 | CX Basic pKa: | CX LogP: 1.86 | CX LogD: 1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: 0.73 |
References
| 1. Minns SA, Bowles S, Lacey E, Kalaitzis JA, Vuong D, Butler MS, Piggott AM.. (2023) Fuligopyrones from the Fruiting Bodies of Myxomycete Fuligo septica Offer Short-Term Protection from Abiotic Stress Induced by UV Radiation., 86 (3): [PMID:36655352] [10.1021/acs.jnatprod.2c00989] |
