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ID: ALA1831286
Max Phase: Preclinical
Molecular Formula: C16H18O4
Molecular Weight: 274.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(c1ccc(O)c(OC)c1)c1cccc(O)c1O
Standard InChI: InChI=1S/C16H18O4/c1-3-11(12-5-4-6-14(18)16(12)19)10-7-8-13(17)15(9-10)20-2/h4-9,11,17-19H,3H2,1-2H3
Standard InChI Key: SHJXYTKJNPPAHC-UHFFFAOYSA-N
Associated Targets(Human)
ACHE Tclin Acetylcholinesterase (18204 Activities)
BCHE Tclin Butyrylcholinesterase (7174 Activities)
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TYR Tclin Tyrosinase (717 Activities)
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PC-3 (62116 Activities)
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Associated Targets(non-human)
Escherichia coli (133304 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Staphylococcus aureus (210822 Activities)
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Enterococcus faecalis (29875 Activities)
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Candida albicans (78123 Activities)
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Cyberlindnera jadinii (900 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: 274.32 | Molecular Weight (Monoisotopic): 274.1205 | AlogP: 3.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.38 | CX Basic pKa: | CX LogP: 3.73 | CX LogD: 3.72 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: 0.62 |
References
| 1. Fındık E, Ceylan M, Elmastaş M.. (2011) Isoeugenol-based novel potent antioxidants: synthesis and reactivity., 46 (9): [PMID:21843909] [10.1016/j.ejmech.2011.07.041] |
| 2. İmamoğlu R, Koç E, Kısa D.. (2022) Polyphenolic compounds: Synthesis, assessment of antimicrobial effect and enzymes inhibition against important medicinal enzymes with computational details., 65 [PMID:35395370] [10.1016/j.bmcl.2022.128722] |
Source
Source(1):