ID: ALA1796013
Chembl Id: CHEMBL1796013
PubChem CID: 53327990
Max Phase: Preclinical
Molecular Formula: C19H24O4
Molecular Weight: 316.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(CCc2cc(OC)cc(OC)c2)cc1OC
Standard InChI: InChI=1S/C19H24O4/c1-5-23-18-9-8-14(12-19(18)22-4)6-7-15-10-16(20-2)13-17(11-15)21-3/h8-13H,5-7H2,1-4H3
Standard InChI Key: WVWGGXWFZVATLO-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: 316.40 | Molecular Weight (Monoisotopic): 316.1675 | AlogP: 3.90 | #Rotatable Bonds: 8 |
| Polar Surface Area: 36.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -0.15 |
| 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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