ID: ALA1796012
Chembl Id: CHEMBL1796012
Cas Number: 303088-44-0
PubChem CID: 637412
Max Phase: Preclinical
Molecular Formula: C16H16O4
Molecular Weight: 272.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(O)cc(CCc2ccc3c(c2)OCO3)c1
Standard InChI: InChI=1S/C16H16O4/c1-18-14-7-12(6-13(17)9-14)3-2-11-4-5-15-16(8-11)20-10-19-15/h4-9,17H,2-3,10H2,1H3
Standard InChI Key: WXLWYVQONUUBMT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 272.30 | Molecular Weight (Monoisotopic): 272.1049 | AlogP: 2.91 | #Rotatable Bonds: 4 |
| 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: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.93 | Np Likeness Score: 0.59 |
| 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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