ID: ALA182308
Chembl Id: CHEMBL182308
PubChem CID: 44392998
Max Phase: Preclinical
Molecular Formula: C20H18O7
Molecular Weight: 370.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(COC(=O)c2cc3ccccc3oc2=O)cc(OC)c1OC
Standard InChI: InChI=1S/C20H18O7/c1-23-16-8-12(9-17(24-2)18(16)25-3)11-26-19(21)14-10-13-6-4-5-7-15(13)27-20(14)22/h4-10H,11H2,1-3H3
Standard InChI Key: QXYPAPXWLONFRQ-UHFFFAOYSA-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: 370.36 | Molecular Weight (Monoisotopic): 370.1053 | AlogP: 3.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -0.16 |
| 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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