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ID: ALA2288404
Max Phase: Preclinical
Molecular Formula: C17H14O7
Molecular Weight: 330.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc(OC)c1O
Standard InChI: InChI=1S/C17H14O7/c1-22-12-3-8(4-13(23-2)16(12)20)5-14-17(21)15-10(19)6-9(18)7-11(15)24-14/h3-7,18-20H,1-2H3/b14-5-
Standard InChI Key: LOVMOOUQHWMIHZ-RZNTYIFUSA-N
Associated Targets(non-human)
Brassica rapa subsp. oleifera 1696 Activities
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 |
|---|
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: 330.29 | Molecular Weight (Monoisotopic): 330.0740 | AlogP: 2.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 105.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.66 | CX Basic pKa: | CX LogP: 2.63 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: 0.85 |
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):