ID: ALA2287145
Max Phase: Preclinical
Molecular Formula: C11H12O4
Molecular Weight: 208.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)/C=C\c1ccc(O)c(OC)c1
Standard InChI: InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4-
Standard InChI Key: AUJXJFHANFIVKH-XQRVVYSFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 208.21 | Molecular Weight (Monoisotopic): 208.0736 | AlogP: 1.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.87 | CX Basic pKa: | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.60 | Np Likeness Score: 0.93 |
| 1. UENO T, MIYAGAWA H, TSURUSHIMA T, INOUE M. (1997) Spore Germination Self-Inhibitors from Plant Pathogenic Fungi, 22 (4): [10.1584/jpestics.22.342] |
Source(1):
