ID: ALA183071
Chembl Id: CHEMBL183071
PubChem CID: 18227543
Max Phase: Preclinical
Molecular Formula: C19H20O5
Molecular Weight: 328.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(COC(=O)/C=C/c2ccccc2)cc(OC)c1OC
Standard InChI: InChI=1S/C19H20O5/c1-21-16-11-15(12-17(22-2)19(16)23-3)13-24-18(20)10-9-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3/b10-9+
Standard InChI Key: XMNKEDMDECDVBJ-MDZDMXLPSA-N
| 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: 328.36 | Molecular Weight (Monoisotopic): 328.1311 | AlogP: 3.47 | #Rotatable Bonds: 7 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: 0.21 |
| 1. Gobec S, Sova M, Kristan K, Rizner TL.. (2004) Cinnamic acid esters as potent inhibitors of fungal 17beta-hydroxysteroid dehydrogenase--a model enzyme of the short-chain dehydrogenase/reductase superfamily., 14 (15): [PMID:15225701] [10.1016/j.bmcl.2004.05.069] |
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