ID: ALA2287146
Max Phase: Preclinical
Molecular Formula: C12H14O4
Molecular Weight: 222.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)/C=C\c1ccc(OC)c(OC)c1
Standard InChI: InChI=1S/C12H14O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4-8H,1-3H3/b7-5-
Standard InChI Key: JXRYDOZRPYFBKO-ALCCZGGFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 222.24 | Molecular Weight (Monoisotopic): 222.0892 | AlogP: 1.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.58 | Np Likeness Score: 0.39 |
| 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):
