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ID: ALA2252770
Max Phase: Preclinical
Molecular Formula: C15H20O3
Molecular Weight: 248.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1[C@@H](C)C[C@@H](O)[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@H]12
Standard InChI: InChI=1S/C15H20O3/c1-9-6-14(18)15(3)12(10(9)2)5-4-11(7-16)13(15)8-17/h4,7-9,12-14,18H,2,5-6H2,1,3H3/t9-,12-,13-,14+,15-/m0/s1
Standard InChI Key: AKSBEXNBIJAHCH-MKJLKUPLSA-N
Associated Targets(non-human)
Zymoseptoria tritici 367 Activities
Puccinia graminis f. tritici 35 Activities
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Plasmopara viticola 181 Activities
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Phytophthora infestans 820 Activities
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Parastagonospora nodorum 325 Activities
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Molecule Features
| Natural Product: Yes | 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: 248.32 | Molecular Weight (Monoisotopic): 248.1412 | AlogP: 1.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.94 | CX LogD: 0.94 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.60 | Np Likeness Score: 3.38 |
References
| 1. Brennan NJ, Larsen L, Lorimer SD, Perry NB, Chapin EL, Werk TL, Henry MJ, Hahn DR.. (2006) Fungicidal sesquiterpene dialdehyde cinnamates from Pseudowintera axillaris., 54 (2): [PMID:16417306] [10.1021/jf052585s] |
Source
Source(1):