ID: ALA1796021
Chembl Id: CHEMBL1796021
PubChem CID: 53329231
Max Phase: Preclinical
Molecular Formula: C16H18O4
Molecular Weight: 274.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(Cc2ccc(O)c(OC)c2)cc(OC)c1
Standard InChI: InChI=1S/C16H18O4/c1-18-13-7-12(8-14(10-13)19-2)6-11-4-5-15(17)16(9-11)20-3/h4-5,7-10,17H,6H2,1-3H3
Standard InChI Key: NLXCJVVHYQGYMY-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: 274.32 | Molecular Weight (Monoisotopic): 274.1205 | AlogP: 3.01 | #Rotatable Bonds: 5 |
| 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: 10.11 | CX Basic pKa: ┄ | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: 0.38 |
| 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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