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ID: ALA2288230
Max Phase: Preclinical
Molecular Formula: C15H12O5
Molecular Weight: 272.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c2c(c1)O/C(=C\c1ccco1)C2=O
Standard InChI: InChI=1S/C15H12O5/c1-17-10-7-11(18-2)14-12(8-10)20-13(15(14)16)6-9-4-3-5-19-9/h3-8H,1-2H3/b13-6-
Standard InChI Key: YJRUQVPHPKRTDT-MLPAPPSSSA-N
Associated Targets(non-human)
Paraixeris denticulata 40 Activities
Digitaria sanguinalis 1594 Activities
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Echinochloa crus-galli 3685 Activities
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Brassica rapa subsp. oleifera 1696 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: 272.26 | Molecular Weight (Monoisotopic): 272.0685 | AlogP: 2.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -0.09 |
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):