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ID: ALA2288395
Max Phase: Preclinical
Molecular Formula: C27H26O6
Molecular Weight: 446.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc(OCC)c2c(c1)O/C(=C\c1ccc(OCc3ccccc3)c(OC)c1)C2=O
Standard InChI: InChI=1S/C27H26O6/c1-4-30-20-15-23(31-5-2)26-24(16-20)33-25(27(26)28)14-19-11-12-21(22(13-19)29-3)32-17-18-9-7-6-8-10-18/h6-16H,4-5,17H2,1-3H3/b25-14-
Standard InChI Key: WAUUPCKQZUDMEX-QFEZKATASA-N
Associated Targets(non-human)
Brassica rapa subsp. oleifera 1696 Activities
Echinochloa crus-galli 3685 Activities
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Digitaria sanguinalis 1594 Activities
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Amaranthus retroflexus 1838 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: 446.50 | Molecular Weight (Monoisotopic): 446.1729 | AlogP: 5.69 | #Rotatable Bonds: 9 |
| Polar Surface Area: 63.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -0.16 |
References
| 1. Zhang M, Xu XH, Cui Y, Xie LG, Kong CH.. (2012) Synthesis and herbicidal potential of substituted aurones., 68 (11): [PMID:22718431] [10.1002/ps.3339] |
Source
Source(1):