| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252768
Max Phase: Preclinical
Molecular Formula: C24H26O5
Molecular Weight: 394.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1[C@@H]2[C@H](O)C=C(C=O)[C@H](C=O)[C@@]2(C)[C@H](OC(=O)/C=C/c2ccccc2)C[C@@H]1C
Standard InChI: InChI=1S/C24H26O5/c1-15-11-21(29-22(28)10-9-17-7-5-4-6-8-17)24(3)19(14-26)18(13-25)12-20(27)23(24)16(15)2/h4-10,12-15,19-21,23,27H,2,11H2,1,3H3/b10-9+/t15-,19-,20+,21+,23+,24-/m0/s1
Standard InChI Key: OKDTYBVVAITUOQ-XRFYGIFGSA-N
Associated Targets(non-human)
Zymoseptoria tritici 367 Activities
Puccinia graminis f. tritici 35 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmopara viticola 181 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Phytophthora infestans 820 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Parastagonospora nodorum 325 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Properties
| Molecular Weight: 394.47 | Molecular Weight (Monoisotopic): 394.1780 | AlogP: 3.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: 2.18 |
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):