ID: ALA1796018
Chembl Id: CHEMBL1796018
PubChem CID: 53329229
Max Phase: Preclinical
Molecular Formula: C18H22O4
Molecular Weight: 302.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(CCc2cc(O)cc(OC)c2)cc1OC
Standard InChI: InChI=1S/C18H22O4/c1-4-22-17-8-7-13(11-18(17)21-3)5-6-14-9-15(19)12-16(10-14)20-2/h7-12,19H,4-6H2,1-3H3
Standard InChI Key: HCSUNHXFKQMPFB-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: 302.37 | Molecular Weight (Monoisotopic): 302.1518 | AlogP: 3.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 47.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.58 | CX Basic pKa: ┄ | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: 0.24 |
| 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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