ID: ALA183010
Chembl Id: CHEMBL183010
PubChem CID: 1659064
Max Phase: Preclinical
Molecular Formula: C22H18O3
Molecular Weight: 330.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccccc1)OCc1cccc(Oc2ccccc2)c1
Standard InChI: InChI=1S/C22H18O3/c23-22(15-14-18-8-3-1-4-9-18)24-17-19-10-7-13-21(16-19)25-20-11-5-2-6-12-20/h1-16H,17H2/b15-14+
Standard InChI Key: AFTBYVPUGZGHAX-CCEZHUSRSA-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: 330.38 | Molecular Weight (Monoisotopic): 330.1256 | AlogP: 5.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.74 | CX LogD: 5.74 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.46 | Np Likeness Score: -0.17 |
| 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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