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ID: ALA2288229
Max Phase: Preclinical
Molecular Formula: C19H18O6
Molecular Weight: 342.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c2c(c1)O/C(=C\c1cccc(OC)c1OC)C2=O
Standard InChI: InChI=1S/C19H18O6/c1-21-12-9-14(23-3)17-15(10-12)25-16(18(17)20)8-11-6-5-7-13(22-2)19(11)24-4/h5-10H,1-4H3/b16-8-
Standard InChI Key: VOIPJKCPGVDWQP-PXNMLYILSA-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 |
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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: 342.35 | Molecular Weight (Monoisotopic): 342.1103 | AlogP: 3.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: 0.05 |
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):