ID: ALA2269338
Chembl Id: CHEMBL2269338
PubChem CID: 11381853
Max Phase: Preclinical
Molecular Formula: C19H20O5
Molecular Weight: 328.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(CCc1ccc(O)cc1)OC(=O)/C=C/c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C19H20O5/c1-13(2-3-14-4-8-16(20)9-5-14)24-19(23)11-7-15-6-10-17(21)18(22)12-15/h4-13,20-22H,2-3H2,1H3/b11-7+
Standard InChI Key: SLQHWTMMMMIIMN-YRNVUSSQSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 328.36 | Molecular Weight (Monoisotopic): 328.1311 | AlogP: 3.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.03 | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 4.47 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.43 | Np Likeness Score: 0.93 |
| 1. Svetaz L, Tapia A, López SN, Furlán RL, Petenatti E, Pioli R, Schmeda-Hirschmann G, Zacchino SA.. (2004) Antifungal chalcones and new caffeic acid esters from Zuccagnia punctata acting against soybean infecting fungi., 52 (11): [PMID:15161186] [10.1021/jf035213x] |
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