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ID: ALA2288397
Max Phase: Preclinical
Molecular Formula: C18H16O4
Molecular Weight: 296.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(OC)c1C)C(=O)/C(=C/c1ccccc1)O2
Standard InChI: InChI=1S/C18H16O4/c1-11-13(20-2)10-14-16(18(11)21-3)17(19)15(22-14)9-12-7-5-4-6-8-12/h4-10H,1-3H3/b15-9-
Standard InChI Key: QTUOTYUBROUKLP-DHDCSXOGSA-N
Associated Targets(non-human)
Paraixeris denticulata 40 Activities
Brassica rapa subsp. oleifera 1696 Activities
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Digitaria sanguinalis 1594 Activities
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Echinochloa crus-galli 3685 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: 296.32 | Molecular Weight (Monoisotopic): 296.1049 | AlogP: 3.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: 0.41 |
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):