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ID: ALA2286460
Max Phase: Preclinical
Molecular Formula: C12H9NO3
Molecular Weight: 215.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccccn1)c1occc1O
Standard InChI: InChI=1S/C12H9NO3/c14-10(12-11(15)6-8-16-12)5-4-9-3-1-2-7-13-9/h1-8,15H/b5-4+
Standard InChI Key: TUHHUDQZNIVEOZ-SNAWJCMRSA-N
Associated Targets(non-human)
Dinebra chinensis 26 Activities
Sorghum bicolor 347 Activities
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Triticum aestivum 1582 Activities
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Amaranthus tricolor 65 Activities
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Brassica rapa subsp. oleifera 1696 Activities
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Cucumis sativus 803 Activities
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Golovinomyces cichoracearum 48 Activities
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Pseudoperonospora cubensis 1623 Activities
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Botrytis cinerea 4183 Activities
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Pyricularia grisea 1253 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: 215.21 | Molecular Weight (Monoisotopic): 215.0582 | AlogP: 2.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.33 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.17 | CX Basic pKa: 4.49 | CX LogP: 2.01 | CX LogD: 0.51 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.63 | Np Likeness Score: -0.57 |
References
| 1. Deng Y, He Y, Zhan T, Huang Q.. (2010) Novel 2'-hydroxylfurylchalcones: synthesis and biological activity., 345 (13): [PMID:20619399] [10.1016/j.carres.2010.05.017] |
Source
Source(1):