ID: ALA1796017
Chembl Id: CHEMBL1796017
PubChem CID: 53329228
Max Phase: Preclinical
Molecular Formula: C17H20O3
Molecular Weight: 272.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(CCc2cccc(O)c2)cc1OC
Standard InChI: InChI=1S/C17H20O3/c1-3-20-16-10-9-14(12-17(16)19-2)8-7-13-5-4-6-15(18)11-13/h4-6,9-12,18H,3,7-8H2,1-2H3
Standard InChI Key: FNQZFTJYLAUAOQ-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: 272.34 | Molecular Weight (Monoisotopic): 272.1412 | AlogP: 3.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 38.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.10 | CX Basic pKa: ┄ | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: 0.03 |
| 1. Reyes-Ramírez A, Leyte-Lugo M, Figueroa M, Serrano-Alba T, González-Andrade M, Mata R.. (2011) Synthesis, biological evaluation, and docking studies of gigantol analogs as calmodulin inhibitors., 46 (7): [PMID:21514702] [10.1016/j.ejmech.2011.03.057] |
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